Data processing method and device for quantum chemical system

Abstract

The present disclosure relates to a data processing method and apparatus for a quantum chemical system. A data processing method for a quantum chemical system is provided, the method comprising: obtaining a sub-orbital space of the system, the sub-orbital space of the system being constructed based on a specific number of orbitals representing the activity of the chemical system among all the orbitals of the chemical system; and determining relevant information on the chemical properties of the quantum chemical system based on the sub-orbital space of the system.

Description

Technical Field

[0001] The present disclosure relates to the field of quantum chemistry, and particularly to data processing for chemical systems. Background Art

[0002] Quantum chemistry is an important branch discipline of theoretical chemistry. Its research scope can include the structures and properties of stable and unstable molecules and the relationships between their structures and properties; the interactions between molecules; the collisions and reactions between molecules, etc. The main theoretical basis in quantum chemistry research is quantum mechanics, which describes the operating laws of the microscopic world. Summary of the Invention

[0003] This Summary of the Invention section is provided to introduce concepts in a brief form, which will be described in detail in the following Detailed Description section. This Summary of the Invention section is not intended to identify key features or essential features of the claimed technical solution, nor is it intended to limit the scope of the claimed technical solution.

[0004] In a first aspect of the present disclosure, there is provided a data processing method for a quantum chemical system, the method may include the following steps: obtaining a sub-orbital space of the system, the sub-orbital space of the system being constructed based on a specific number of orbits representing the activity of the chemical system among all the orbits of the chemical system; and determining relevant information on the chemical properties of the quantum chemical system based on the sub-orbital space of the system.

[0005] In a second aspect of the present disclosure, there is provided a data processing apparatus for a quantum chemical system, the apparatus may include an obtaining unit for obtaining a sub-orbital space of the system, the sub-orbital space of the system being constructed based on a specific number of orbits representing the activity of the chemical system among all the orbits of the chemical system; and a determining unit for determining relevant information on the chemical properties of the quantum chemical system based on the sub-orbital space of the system.

[0006] In a third aspect of the present disclosure, there is provided an electronic device, including: a memory; and a processor coupled to the memory, the processor being configured to execute the method of any one of the embodiments described in the present disclosure based on instructions stored in the memory.

[0007] In a fourth aspect of the present disclosure, there is provided a computer-readable storage medium having a computer program stored thereon, which when executed by a processor causes the implementation of the method of any one of the embodiments described in the present disclosure.

[0008] In a fifth aspect of the present disclosure, there is provided a computer program product including instructions, which when executed by a processor causes the implementation of the method of any one of the embodiments described in the present disclosure.

[0009] In a sixth aspect of the present disclosure, there is provided a computer program including program code which, when executed by a processor, causes the implementation of the method of any one of the embodiments described in the present disclosure.

[0010] Other features, aspects and advantages of the present disclosure will become clear from the following detailed description of the exemplary embodiments of the present disclosure with reference to the accompanying drawings. Description of the Drawings

[0011] Preferred embodiments of the present disclosure will be described below with reference to the accompanying drawings. The accompanying drawings described herein are used to provide a further understanding of the present disclosure, and together with the following specific description, are incorporated in this specification and form a part of this specification for explaining the present disclosure. It should be understood that the drawings in the following description only relate to some embodiments of the present disclosure and do not constitute a limitation to the present disclosure. In the drawings:

[0012] Figure 1 Schematically shows the basic concept of the study / analysis of the chemical properties of a quantum chemical system according to an embodiment of the present disclosure.

[0013] Figure 2 Is a flowchart showing a data processing method for a quantum chemical system according to an embodiment of the present disclosure.

[0014] Figure 3 Is a block diagram showing a data processing device for a quantum chemical system according to an embodiment of the present disclosure.

[0015] Figure 4 Is an exemplary process showing the data processing for a quantum chemical system according to an embodiment of the present disclosure.

[0016] Figure 5 Shows a block diagram of some embodiments of the electronic device of the present disclosure.

[0017] Figure 6 Shows a block diagram of some other embodiments of the electronic device of the present disclosure.

[0018] It should be understood that, for the sake of description, the sizes of the various parts shown in the drawings are not necessarily drawn according to the actual proportional relationship. The same or similar reference numerals are used in the various drawings to represent the same or similar components. Therefore, once an item is defined in one drawing, it may not be further discussed in the subsequent drawings. Detailed Description of the Embodiments

[0019] Next, the technical solutions in the embodiments of the present disclosure will be clearly and completely described in conjunction with the accompanying drawings in the embodiments of the present disclosure. However, it is obvious that the described embodiments are only a part of the embodiments of the present disclosure, rather than all the embodiments. The following description of the embodiments is actually only illustrative and in no way constitutes any limitation to the present disclosure and its application or use. It should be understood that the present disclosure can be implemented in various forms and should not be construed as limited to the embodiments set forth herein.

[0020] It should be understood that the various steps recorded in the method embodiments of the present disclosure can be executed in different orders and / or executed in parallel. In addition, the method embodiments may include additional steps and / or omit the steps shown. The scope of the present disclosure is not limited in this regard. Unless otherwise specifically stated, the relative arrangements, numerical expressions, and numerical values of the components and steps set forth in these embodiments should be construed as merely exemplary and do not limit the scope of the present disclosure.

[0021] The term "comprising" and its variants used in the present disclosure mean open terms that include at least the subsequent elements / features, but do not exclude other elements / features, that is, "including but not limited to". In addition, the term "containing" and its variants used in the present disclosure mean open terms that include at least the subsequent elements / features, but do not exclude other elements / features, that is, "containing but not limited to". In the context of the present disclosure, "comprising" is synonymous with "containing". The term "based on" means "at least partially based on".

[0022] Throughout the specification, the terms "one embodiment", "some embodiments", or "an embodiment" mean that specific features, structures, or characteristics described in connection with the embodiment are included in at least one embodiment of the present invention. For example, the term "one embodiment" means "at least one embodiment"; the term "another embodiment" means "at least one additional embodiment"; the term "some embodiments" means "at least some embodiments". Moreover, the appearances of the phrases "in one embodiment", "in some embodiments", or "in an embodiment" throughout the specification do not necessarily all refer to the same embodiment, but may also refer to the same embodiment. It should be noted that the modifications of "one" and "a plurality" mentioned in the present disclosure are illustrative rather than restrictive. Those skilled in the art should understand that unless otherwise clearly specified in the context, it should be understood as "one or more".

[0023] It should be noted that the concepts such as "first" and "second" mentioned in this disclosure are only used to distinguish different devices, modules or units, and are not used to limit the order of functions performed by these devices, modules or units or their interdependent relationships. Unless otherwise specified, the concepts such as "first" and "second" do not intend to imply that the objects so described must be in a given order in terms of time, space, ranking or any other way.

[0024] Quantum computing has become a popular field in academia and industry in recent years due to significant progress in hardware. Large companies and top research institutions in various countries have been deploying in the field of quantum computing. Quantum computing is fundamentally different from classical computers. In quantum computing, the 0 and 1 of quantum bits exist in a linear superposition form. By applying single-bit quantum gate operations, the distribution coefficients of 0 and 1 on a single quantum bit can be adjusted. For two (or more) quantum bits, the corresponding two (or more)-bit quantum gates can also be implemented by utilizing the entanglement property. After arranging and combining these basic quantum gates, quantum circuits with certain complex functions can be formed, and statistical information about the system can be obtained through measurement at the end of the circuit.

[0025] Quantum computing based on the principles of quantum mechanics is considered to have natural advantages in the field of quantum chemistry. In the chemical research system, quantum chemistry has always received much attention, especially the research on chemical systems by applying quantum mechanics. The research on chemical systems mainly involves obtaining the research / analysis of the chemical properties related to the chemical system or chemical system. The chemical properties of the chemical system can include any appropriate properties / attributes, such as energy-related attributes / indicators, etc. In particular, the ground state energy of the chemical system is very important for quantum chemistry research. For example, the ability to accurately calculate the ground state energy will help chemists develop new materials, such as new materials for accelerating nitrogen fixation in agriculture and the hydrolysis process for manufacturing clean energy. In addition, when analyzing / studying a chemical system in quantum chemistry, such as determining the chemical properties of the chemical system, the processing efficiency of data processing is also very important.

[0026] Since the birth of quantum computing, many excellent quantum algorithms have been designed to solve quantum chemistry problems. However, due to the current insufficient hardware capabilities of quantum computing, most quantum algorithms are difficult to apply. In particular, currently, it has been in the stage of near-term quantum computing for a long time. Quantum computers at this stage have the characteristics of a medium number of qubits (50 - 1000), noise, short system coherence time, and low fidelity of quantum gates. That is, as the number of quantum gate operations increases (or the depth of the quantum circuit increases), errors will gradually accumulate, resulting in large quantum computing errors.

[0027] In view of this, this disclosure proposes an improved data processing technology for quantum chemical systems.

[0028] Generally, a set of basis sets is selected before dealing with quantum chemistry problems, and subsequent physical quantities will be expanded in the orbital space spanned by this set of basis sets. Among them, using atomic orbitals (AO) is a relatively straightforward approach, and an orbital space is constructed based on atomic orbitals for processing. Therefore, in the present disclosure, when dealing with quantum chemistry problems in a quantum chemistry system, it is carried out based on the orbital space in the quantum chemistry system, especially the electron orbital space in a molecular system / system, which can be composed of the orbital space where electrons are located.

[0029] In one aspect of the embodiments of the present disclosure, a more appropriate orbital space serving as the basis for data processing is constructed, and a specific quantum chemistry method is applied based on this orbital space to further process the data. In particular, the present disclosure proposes to construct an orbital space based on information related to a specific number of orbitals in all the orbitals in a chemical system that can more appropriately characterize the chemical activity of the chemical system, so that the processing result based on this orbital space can be more in line with chemical intuition and obtain as accurate a solution of chemical properties as possible.

[0030] In another aspect of the embodiments of the present disclosure, when processing the orbital space of a chemical system, instead of processing all the orbitals of the orbital space at once, it is carried out in a step-by-step manner. Specifically, starting from an appropriately constructed initial sub-orbital space, the sub-orbital space is gradually expanded by adding the remaining orbitals to the sub-orbital space to obtain an expanded sub-orbital space, and the expanded sub-orbital space is processed during each expansion. Here, the initial sub-orbital space can correspond to the aforementioned orbital space characterizing chemical properties. Compared with the way of processing the orbital space composed of all the orbitals in the chemical system at once, such a processing method can reduce the processing amount and improve the processing efficiency.

[0031] In still another aspect of the embodiments of the present disclosure, the remaining orbitals are used to gradually expand the sub-orbital space in a specific order. In particular, they are sorted according to the importance or relevance of the orbitals relative to the sub-orbital space, so that the sub-orbital space is gradually expanded by adding orbitals in descending order of importance or relevance. In this way, while further improving the processing efficiency, the obtained results are more appropriately in line with chemical intuition and the data processing is more accurate.

[0032] The embodiments of the present disclosure will be described in detail below with reference to the accompanying drawings, but the present disclosure is not limited to these specific embodiments. These specific embodiments can be combined with each other, and the same or similar concepts or processes may not be repeated in some embodiments. In addition, in one or more embodiments, specific features, structures or characteristics can be combined in any suitable manner that will be clear to those of ordinary skill in the art from the present disclosure.

[0033] Figure 1 FIG. schematically shows a general conceptual diagram for the study / analysis of the chemical properties of a quantum chemical system according to an embodiment of the present disclosure. As a general concept, an appropriate subspace as a processing basis can be first obtained. In particular, the appropriate basis subspace is constructed by a specific number of orbits reflecting the activity of the chemical system among all the orbits of the chemical system, and can also be referred to as a sub-orbit space or an active space. Then, the chemical properties of the quantum chemical system can be determined based on the obtained appropriate basis subspace. In some embodiments, preferably, the subspace is gradually expanded by gradually adding orbits starting from the basis subspace, and after each expansion of the subspace, mathematical processing, such as eigenvalue solving, is performed on the expanded subspace until an appropriate orbit space is expanded, such as an orbit space where the number of orbits is less than or equal to the total number of orbits of the chemical system, and in particular until the total orbit space composed of all the orbits of the chemical system, and finally the desired chemical properties are obtained.

[0034] According to an embodiment of the present disclosure, the chemical properties of a quantum chemical system are particularly properties related to the ground state energy. In quantum chemistry, a chemical system can be in different states, and the energies of different states are discrete. The lowest energy is called the ground state energy, and the corresponding state of the system is called the ground state. All other states are called excited states. In the embodiments of the present disclosure, the desired chemical properties may include the ground state energy of the chemical system, and the properties related to the ground state energy can be in various appropriate forms, and in particular can be represented by the relative value of the ground state energy. For example, in the case where the ground state energy and several excited state energies can be obtained, the properties related to the ground state energy can be represented by the ratio of the ground state energy to other excited state energies, etc.

[0035] According to an embodiment of the present disclosure, data processing can be performed on the orbit space, including the orbit spaces at various stages, such as the subspace and the total orbit space, by various appropriate methods or algorithms to obtain the chemical properties of the chemical system. In particular, in quantum chemistry, it is usually necessary to calculate the ground state in the molecular energy levels. Considering that the situation of the molecular energy levels is usually unknown, quantum chemical data processing is used to find an appropriate molecular energy level and determine the energy level distribution. The general processing idea can be to assume an initial value, then use an operator (the mathematical form of which is usually a matrix) to process the distribution of particles in the orbit space, then determine the eigenvalue of the system state under this distribution, and then gradually reduce the eigenvalue until the minimum value is obtained, and the result corresponding to the ground state is obtained.

[0036] In particular, an appropriate classical-quantum hybrid algorithm, such as the variational quantum eigensolver (VQE), can be used for solving. Specifically, the variational quantum eigensolver (VQE) is a classical-quantum hybrid algorithm framework applicable to quantum chemistry problems. It belongs to the shallow circuit algorithm. Generally, the quantum state is represented by a parameterized quantum circuit, and the parameters are updated using classical computing. By minimizing a pre-set cost function, the quantum state that is the goal of the algorithm is obtained. With the optimization of the parameters in the circuit by classical computing, the quantum gates in the circuit can be greatly reduced, significantly decreasing the depth of the quantum circuit. Since the VQE framework was proposed, the design of a suitable parameterized quantum circuit with strong expressive power has been the core of VQE. Subsequently, many quantum circuits (Ansatz) suitable for the VQE framework have been proposed, such as the Unitary Couple Cluster Single Double (UCCSD) Ansatz designed based on the coupled cluster theory, the Hardware efficient Ansatz designed based on quantum computer hardware, the ADAPT VQE algorithm that uses a type of heuristic operator gradient to select effective operators, and so on.

[0037] Furthermore, the present disclosure further proposes an optimized method for processing the orbital space based on the VQE algorithm. In particular, a more appropriate electronic transition is fitted or simulated through an improved VQE to obtain a more appropriate and accurate ground state. Therefore, the present disclosure can determine a more suitable parameterized matrix corresponding to the matrix of VQE to achieve a more efficient and accurate fitting, thereby reducing measurement resources, reducing the circuit depth, and improving the algorithm accuracy. Of course, the data processing in the present disclosure can also be implemented using other appropriate methods in the quantum field.

[0038] According to the embodiments of the present disclosure, the data processing process of the quantum chemical system can be implemented in a suitable manner. In some embodiments, the above processing process can be executed distributively, particularly distributively on specific devices such as CPUs, GPUs, etc. As an example, the above solving process can be executed in a quantum computer.

[0039] Embodiments according to the present disclosure will be mainly described below with reference to the ground state energy in a quantum chemical system. In the present disclosure, the ground state refers to the state with the lowest energy in which a chemical system is located in quantum chemistry. For example, in the scenario of a chemical molecule, the ground state energy is the lowest energy state of the molecule. However, it should be noted that the ground state energy is merely exemplary and not restrictive. Depending on the application environment and application requirements, embodiments according to the present disclosure can equally be applied to studying / analyzing other chemical properties / energies of a quantum chemical system, such as any required energy, such as any required excited state energy. In this case, adaptive adjustments can be made according to the requirements based on the solutions of the present disclosure, which will not be described in detail here.

[0040] Figure 2 FIG. shows a flowchart of a data processing method for a quantum chemical system according to an embodiment of the present disclosure. In the context of the present disclosure, data processing of a quantum chemical system particularly refers to data processing related to the chemical properties / chemical natures of a quantum chemical system, especially ground state-related data processing, which may include, for example, but is not limited to, calculations, fittings, etc. of data / values / information. Embodiments according to the present disclosure are particularly suitable for the molecular scale. Of course, it can be extended to other suitable sizes and scales.

[0041] In method 200, in step S201, a sub-orbital space of the system is obtained, and the sub-orbital space of the system is constructed based on a specific number of orbits representing the activity of the chemical system among all the orbits of the chemical system; in step S202, relevant information on the chemical properties of the quantum chemical system is determined based on the sub-orbital space of the system.

[0042] The chemical system in quantum chemistry mentioned in the present disclosure (hereinafter may be referred to as a quantum chemical system or a quantum chemical system) can represent the molecular structure formed by certain single atoms or multiple atoms in a specific configuration. Its microscopic image can be a relatively fixed nucleus and electrons moving freely around it. In particular, several electrons move around the nucleus in different orbits. Thus, in data processing for quantum chemical properties, it is often necessary to map the orbits of the chemical system to the data processing field. The number of orbits usually corresponds to the dimension of the processing space, and the relevant data / information of each orbit can be processed as data / information in each dimension. In this way, the space for data processing can also be called an orbital space, which can be said to be composed of the orbits in a quantum chemical system.

[0043] Considering directly processing data in the orbital space composed of all the orbitals of a quantum chemical system, the dimension of such mathematical processing is large, resulting in a large overhead in the mathematical processing process and low work efficiency. According to an embodiment of the present disclosure, a specific number of orbitals are extracted from all the orbitals of the quantum chemical system to construct a sub-orbital space. The number of orbitals in the sub-orbital space can be less than the total number of all the orbitals included in the chemical system, and data processing is performed based on such a sub-orbital space to obtain chemical property information, which can reduce the processing overhead to a certain extent.

[0044] According to an embodiment of the present disclosure, the sub-orbital space of the system is constructed based on a specific number of orbitals representing the activity of the chemical system among all the orbitals of the chemical system. In particular, this sub-orbital space can be referred to as the active space, which can include orbitals that reflect the vast majority of chemical information and are the richest in chemical characteristics. Although the number of such orbitals is small, they can relatively fully reflect the chemical activity of the chemical system. Such a sub-orbital space can be obtained through various appropriate means.

[0045] According to an embodiment of the present disclosure, the sub-orbital space can be based on or can include orbitals among all the orbitals of the system that are in a specific relationship with each other, especially orbitals that are orthogonal to each other. In particular, by virtue of the orthogonality of the orbitals, it is possible to appropriately and accurately select the sub-orbital space from all the orbitals included in the chemical system, and more appropriately reflect the activity of the chemical system.

[0046] According to an embodiment of the present disclosure, the sub-orbital space of the system includes: a basic sub-orbital space. The basic sub-orbital space can be determined in any appropriate manner. In some embodiments, preferably, the basic sub-orbital space can be a basic sub-orbital space that conforms to chemical intuition. In particular, the orbitals included in the basic sub-orbital space conform to chemical intuition. For example, the basic sub-orbital space can include orbitals that may conform to chemical intuition selected from the real space corresponding to all the orbitals of the system. Such orbitals usually refer to orbitals with active chemical properties, including but not limited to: bonding orbitals in a molecule or the outermost orbitals of an atom, etc. As an example, such orbitals may be orbitals that contain rich chemical properties, such as the orbitals where electrons with variable characteristics are located in a specific molecule. In some embodiments, the basic sub-orbital space can include orbitals with more correlation or entanglement information. For example, the correlation between orbitals or with other orbitals is strong, or the situation of mutual entanglement and influence is obvious, etc. In particular, the orbitals included in the basic sub-orbital space can be referred to as active orbitals.

[0047] In some embodiments, the orbitals included in the basis suborbital space can be appropriately selected. As an example, the basis suborbital space can be selected from all the orbitals of the system according to prior chemical knowledge. For example, it can be selected based on relevant indications such as the orbital distribution and electron distribution in the chemical system. It can even be arbitrarily selected. In other embodiments, the basis suborbital space can be selected from real space with arbitrariness in real space. Therefore, it is often possible to select a basis subspace that conforms to chemical intuition in real space and thus obtain good calculation results.

[0048] In some embodiments, the basis suborbital space includes a specific number (which can be referred to as the first number) of orbitals obtained based on chemical activity. In particular, the first number of orbitals obtained can be those obtained based on chemical intuition and chemical knowledge, which are usually orbitals that can representatively reflect the chemical activity in the chemical system, or orbitals with rich chemical properties. For example, in a chemical system, each orbital around the atomic nucleus can contain at most a specific number of electrons, such as two electrons, to achieve stability. Orbitals with a number of electrons less than this specific number will be less stable and prone to transition with relatively stable orbitals. Thus, such orbitals can be considered to have activity, rich chemical properties, and can appropriately characterize the chemical activity of the chemical system.

[0049] Additionally, in some embodiments, the suborbital space further includes orbitals that have a specific spatial relationship with the orbitals included in the basis suborbital space, especially orbitals that are in an orthogonal relationship. Such orbitals can also be referred to as constituting a second suborbital space, and it can be considered to contain a second number of orbitals. In particular, such orbitals can be selected from all the orbitals of the system based on or corresponding to the basis suborbital space. Thus, such orbitals and the basis suborbital can jointly constitute a suborbital space for performing data processing, or in other words, constitute an active space. That is, the active space can be composed of the aforementioned first suborbital space and the second suborbital space.

[0050] According to embodiments of the present disclosure, the selection of the above-mentioned orbitals can be performed in various appropriate ways. In some embodiments, the sub-orbital space is obtained from all the orbitals of the chemical system based on the Density Matrix Embedding Theory (DMET) on the basis of a sub-orbital space that conforms to chemical intuition. For the active space selected in this way, a more appropriate active space can be easily selected for some systems with obvious chemical centers. As an example, corresponding to the active space, for example, by selecting some orbitals near the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) as the Active Space.

[0051] According to embodiments of the present disclosure, the orbitals that form a specific spatial relationship with the orbitals included in the basic sub-orbital space are obtained by mathematically decomposing the reference state of the chemical system based on the basic sub-orbital space. In some embodiments, the reference state indicates a wave function close to the ground state of the quantum chemical system, and / or the orbitals that form a specific spatial relationship with the orbitals included in the basic sub-orbital space are obtained by performing Schmidt decomposition on the reference state of the chemical system based on the basic sub-orbital space.

[0052] In particular, a sub-orbital space is constructed from the orbitals included in the system based on real-space information (i.e., information corresponding to the basic sub-orbital space) and the DMET process. The orbital space obtained in this way can more comprehensively reflect the orbital activity in the system and more completely describe the correlation energy of the entire system compared to the first sub-orbital space. The sub-orbital space obtained in this way has strong interpretability and can also relatively reduce the dimension compared to the full-orbital space. Therefore, based on such a constructed sub-orbital space with a low dimension but capable of relatively comprehensively reflecting the system activity, more correlations of the system can be obtained. The calculations based on such a sub-orbital space can be relatively accurate, and the processing overhead is reduced.

[0053] According to embodiments of the present disclosure, the relevant information of the chemical properties of a quantum chemical system based on a suborbital space can be implemented using various suitable algorithms. In particular, techniques known in the art for obtaining the chemical properties of a chemical system based on a specific data space can be used. For example, such techniques may include, but are not limited to, classical-quantum hybrid shallow circuit algorithms, such as algorithms conforming to the Variational Quantum Eigensolver (VQE). In some embodiments, for the suborbital space, a trial state of the suborbital space can be constructed, and the Hamiltonian of the suborbital space can be obtained; and based on the trial state and the Hamiltonian, relevant information on the chemical properties of the suborbital space can be calculated according to a quantum circuit (Ansatz) suitable for the Variational Quantum Eigensolver (VQE) framework.

[0054] According to embodiments of the present disclosure, further optimally, the relevant information of the chemical properties of a quantum chemical system can be determined based on a suborbital space in a step-by-step manner. In particular, in some embodiments, based on the suborbital space, at least one of the remaining orbits of the quantum chemical system other than the suborbital space is used to gradually expand the suborbital space, where each step realizes the expansion of the suborbital space with a specific number of the remaining orbits, and with each expansion of the suborbital space, the relevant information of the chemical properties of the quantum chemical system is determined based on the expanded suborbital space, where the determination result of each expansion is the basis for the determination operation for the next expanded subspace, so that the determination result of the last expansion is used as the relevant information of the final chemical properties of the quantum chemical system. The processing / operation for the expanded subspace here can utilize the VQE algorithm, as described above, and will not be described in detail here.

[0055] In particular, the remaining orbits in a chemical system may refer to the orbits other than the divisor orbital space among all the orbits of the chemical system. As an example, if the total number of orbits included in the chemical system is N and the number of orbits included in the sub-orbital space is M, then the remaining orbits in the chemical system may include N - M orbits. In an embodiment of the present disclosure, at least some of the remaining orbits may be used to expand the sub-orbital space, and even all the remaining orbits may be used to expand the sub-orbital space. According to an embodiment of the present disclosure, when gradually expanding the sub-orbital space by using the remaining orbits, the number of remaining orbits used for expanding the sub-orbits each time or each step may be one or more. For example, when there are P remaining orbits available for expanding the sub-orbits, the number of available sub-orbits for each sub-orbital expansion is an appropriate integer value in [1, P]. In this way, starting from the initial sub-orbital space, gradually expanding with a specific number of remaining sub-orbits can be referred to as iteratively expanding the sub-orbital space until at least one remaining orbit is all added or processed to achieve the expansion of the sub-orbital space. It should be noted that in each orbit expansion, the number of remaining orbits added may be the same or different. For example, the same number of remaining orbits may be used for each orbit expansion, or the remaining orbits used in each expansion may be different from each other.

[0056] The above step-by-step processing method may also be referred to as an iterative processing method. In particular, determining information related to the chemical properties of a quantum chemical system based on the sub-orbital space of the system further includes: starting from the first remaining orbit among at least one remaining orbit in a specific order among all the orbits of the quantum chemical system: expanding the previous sub-orbital space with a specific number of orbits; determining information related to the chemical properties of the quantum chemical system based on the expanded sub-orbital space; and in the case where there are still unprocessed orbits among the remaining orbits in the specific order, then using the expanded sub-orbital space as the previous subspace for the next expansion, and using the determined information related to the chemical properties of the quantum chemical system as the basis for determining the expanded sub-orbits obtained from the next expansion until at least one remaining orbit is all processed.

[0057] In an embodiment of the present disclosure, with each expansion of the suborbital space, relevant information on the chemical properties of a quantum chemical system is determined based on the expanded suborbital space, and further includes: constructing a trial state of the current expanded suborbital space using the determination result of the previous expansion, and obtaining the Hamiltonian of the current expanded suborbital space; and calculating relevant information on the chemical properties of the current expanded suborbital space according to a quantum circuit (Ansatz) suitable for the variational quantum eigensolver (VQE) framework based on the trial state and the Hamiltonian, so as to until at least one remaining orbital is added to the suborbital space, and accordingly obtaining the final relevant information on the chemical properties as the relevant information on the chemical properties of the desired chemical system.

[0058] In particular, the trial state of the suborbital space can be represented as the initial state of a quantum circuit corresponding to the number of orbitals of the suborbital space when performing data processing on the suborbital space, and it can be represented by the data processing results obtained in previous data operations, such as the chemical properties of a chemical system, etc. As an example, in the operation of gradually expanding the suborbital space, when first expanding based on the basic suborbital space for the first time, the data processing results obtained in the previous data operation can correspond to the results obtained for the basic suborbital space, and when expanding sequentially, the data processing results obtained in the previous data operation can correspond to the results obtained for the suborbital space used as the basis in the current expansion operation, that is, the previous expanded suborbital space.

[0059] The Hamiltonian of the suborbital space can be represented in various appropriate forms. As an example, for a closed-shell molecular system, its Hamiltonian after the Born-Oppenheimer approximation can be written in the following form:

[0060]

[0061]

[0062]

[0063] where E nuc is the nuclear repulsion energy, is the one-electron integral term of the system, is the two-electron integral term of the system is the Fermi creation and annihilation operator for orbital i. d ij and h ijkl are the coefficients of the one- and two-electron integrals respectively.

[0064] In this way, compared with processing all orbital spaces at once, the step-by-step processing method according to the present disclosure can reduce the measurement and data processing complexity. In particular, during the processing according to the present disclosure, for example, gradually expanding from an initial sub-orbital space (such as an active space) to less than the full orbital space, approaching the full orbital space, or even the full orbital space, for data processing of chemical properties, such as data processing using quantum circuits, most of it is carried out in the sub-orbital space. Naturally, this will save more measurement numbers than directly performing data processing and construction in the full orbital space, improve the processing efficiency, and reduce the processing overhead.

[0065] According to an embodiment of the present disclosure, further improved, using at least one remaining orbital of the quantum chemical system other than the sub-orbital space to gradually expand the sub-orbital space further includes: gradually expanding the sub-orbital space using the at least one remaining orbital in the order of importance of the remaining orbitals relative to the sub-orbital space from high to low. In the embodiment of the present disclosure, the importance of the remaining orbitals relative to the sub-orbital space can be indicated by the correlation between the remaining orbitals and the sub-orbital space, especially the correlation related to mutual influence and mutual excitation.

[0066] In the embodiment of the present disclosure, such importance or correlation can be indicated or measured in an appropriate manner. In some embodiments, such importance or correlation may be related to the excitation between orbits, particularly the mutual excitation between the remaining orbitals and the sub-orbital space. For example, if an orbital is more easily excited relative to the orbits in the sub-orbital space, or the excitation causes a large change in the particles (such as electrons) of the orbit, then it is considered that such an orbital has a close correlation with the sub-orbital space and is more important for the sub-orbital space.

[0067] In some embodiments, such importance or correlation can be indicated by the number of particle changes in the orbit, especially the amount of particle change in the remaining orbit caused by the excitation between the remaining orbitals and the sub-orbital space. The amount of particle change may refer to the difference between the number of particles in the orbit after excitation and the number of particles in the orbit before excitation. In particular, the greater the amount of particle change in the remaining orbit caused by the excitation between the remaining orbitals and the sub-orbital space, the greater the importance or correlation of the remaining orbit, and vice versa.

[0068] In some embodiments, the excitation between the remaining orbitals and the suborbital space may include various suitable mutual excitations between the remaining orbitals and the subspace, especially including the excitation between the occupied orbitals in the remaining orbitals and the unoccupied orbitals in the subspace; and the excitation between the unoccupied orbitals in the remaining orbitals and the occupied orbitals in the subspace. As an example, the occupied orbitals in the molecular framework of a chemical system may include, but are not limited to, the orbitals in which there is an electron distribution in the molecular framework, while the unoccupied orbitals in the molecular framework of a chemical system may include, but are not limited to, the orbitals in which there is no electron distribution in the molecular framework, or rather, if the maximum number of electrons that can be contained in an orbital in a stable system, the occupied orbitals in the molecular framework of a chemical system may include, but are not limited to, the orbitals in which a specific number of electrons are distributed in the molecular framework, and the unoccupied orbitals in the molecular framework of a chemical system may include, but are not limited to, the orbitals in which fewer electrons are distributed than the specific number, where the specific number may be equal to or less than the maximum number and greater than 1.

[0069] In some embodiments, the acquisition of the particle transformation amount can be achieved by various suitable means, especially by matrix fitting. Specifically, the relevant information of the occupied and unoccupied orbitals in the subspace can be acquired and mathematically represented, such as matrix representation, so that matrix representations representing the information of the occupied and unoccupied orbitals of the subspace can be obtained. However, through matrix operations, the excitations between the occupied orbitals in the subspace and the unoccupied orbitals in the remaining orbitals and the excitations between the unoccupied orbitals in the subspace and the occupied orbitals in the remaining orbitals are respectively fitted to obtain the number of excited electrons.

[0070] According to the embodiments of the present disclosure, in the order from high to low of the importance of the remaining orbitals relative to the suborbital space, the step-by-step expansion of the suborbital space using the at least one remaining orbital can be achieved in various suitable ways. In particular, the at least one remaining orbital is sorted in the order from high to low of importance, and then starting from the first remaining orbital (i.e., the remaining orbital with the highest importance) in the at least one remaining orbital, a specific number of remaining orbitals are used to expand the suborbital space (especially the aforementioned active space initially), and such expansion is carried out step by step or iteratively, as described above.

[0071] It should be noted that the importance of the remaining orbitals relative to the sub - orbital space can be determined in various appropriate ways. In one example, it can be to determine the importance of the remaining orbitals relative to the sub - orbital space (specifically, the aforementioned active space as the initial sub - orbital space) before expanding the sub - orbital space using the remaining orbitals, and such importance remains unchanged during the entire expansion operation until at least one remaining orbital is added to the sub - orbital space. In another example, the importance between the remaining orbitals and the sub - orbital space can be determined before each expansion, and then a specific number of the most important remaining orbitals are added to the sub - orbital space to achieve the expansion of the sub - orbital space. For example, at the beginning of the expansion process, the importance between the remaining orbitals and the initial sub - orbital space is determined, and then the initial sub - orbital space is expanded using the first specific number of the remaining orbitals sorted from high to low in importance. In subsequent expansions, the importance between the un - added remaining orbitals and the previously expanded sub - orbital can be determined, and the most important specific number of the remaining orbitals are used to expand the previously expanded sub - orbital space until all of at least one remaining orbital is used to achieve the expansion of the sub - orbital space.

[0072] Thus, according to the embodiments of the present disclosure, starting from the active space in the full orbital space of the chemical system as a subspace, the remaining orbitals can be sorted according to importance, and then the orbitals are sequentially added to the active space as a subspace in the order from high to low importance and the determination of chemical properties is performed based on this, thereby sequentially constructing the complete orbital space to obtain the final chemical properties. Through such an operation, the measurement complexity is reduced. In particular, the computational complexity can be reduced while achieving the same or even better accuracy, reducing the computational overhead. Moreover, by gradually expanding the sub - orbital space according to importance, in particular, the sub - orbital space can be expanded step by step from the sorted orbital importance to the full orbital space, where each step actually reduces the solution to a reasonable subspace that conforms to chemical intuition, which is equivalent to providing an optimization path that conforms to chemical intuition and can achieve accurate results while being efficient.

[0073] The data processing according to the embodiments of the present disclosure, especially the determination of the chemical properties, can be performed in various appropriate ways. In some examples, it can be centralized processing, for example, performed by a single processing device or apparatus, such as various appropriate types of servers, processors, graphics processing units (CPUs), etc. In other examples, it can be distributed processing, for example, it can be distributedly executed on multiple computing nodes, at least one of the computing nodes includes various appropriate types of servers, processors, graphics processing units (CPUs), etc., and partial processing of the chemical properties is respectively executed on each computing node.

[0074] Figure 3FIG. 0 shows a block diagram of a data processing apparatus for a quantum chemical system according to an embodiment of the present disclosure. The data processing apparatus 300 may include an acquisition unit 301 configured to acquire a sub-orbital space of a system, the sub-orbital space of the system being constructed based on a specific number of orbits representing the activity of a chemical system among all the orbits of the chemical system; and a determination unit 302 configured to determine information related to the chemical properties of the quantum chemical system based on the sub-orbital space of the system.

[0075] In some embodiments, the determination unit may further include: an expansion unit configured to gradually expand the sub-orbital space by using at least one remaining orbit of the quantum chemical system other than the sub-orbital space, wherein each step expands the sub-orbital space by a specific number of the remaining orbits, and the determination unit is further configured to: with each expansion of the sub-orbital space, determine information related to the chemical properties of the quantum chemical system based on the expanded sub-orbital space, wherein the determination result of each expansion is the basis for performing a determination operation on the next expanded subspace, so that the determination result of the last expansion is used as the information related to the final chemical properties of the quantum chemical system.

[0076] In some embodiments, the data processing apparatus may further include: a sorting unit configured to sort the remaining orbits according to their importance relative to the sub-orbital space, and the expansion unit is further configured to gradually expand the sub-orbital space in descending order of the importance of the remaining orbits relative to the sub-orbital space.

[0077] In some embodiments, the determination unit may further be configured to determine information related to the chemical properties of the quantum chemical system from the sub-orbital space by using a quantum circuit (Ansatz) suitable for a variational quantum eigensolver (VQE) framework.

[0078] In some embodiments, the determination unit may further be configured to: use the determination result of a previous expansion to construct a trial state of the current expanded sub-orbital space, and obtain the Hamiltonian of the current expanded sub-orbital space; and calculate information related to the chemical properties of the current expanded sub-orbital space based on the trial state and the Hamiltonian according to a quantum circuit (Ansatz) suitable for a variational quantum eigensolver (VQE) framework.

[0079] It should be noted that the operations or processes performed by the above data processing apparatus and various units included therein may be performed as described above, for example, may be performed as the operations or processes in the relative steps described above, and will not be described in detail here.

[0080] It should be noted that the above-mentioned respective units are only logical modules divided according to their specific functions, rather than limiting the specific implementation manners. For example, they can be implemented in software, hardware, or a combination of software and hardware. In actual implementation, the above-mentioned respective units can be implemented as independent physical entities, or can also be implemented by a single entity (for example, a processor (such as a CPU or DSP, etc.), an integrated circuit, etc.). In addition, the above-mentioned respective units are shown by dashed lines in the drawings, indicating that these units may not actually exist, and the operations / functions they implement can be implemented by the processing circuit itself. In particular, depending on the processing implementation according to the embodiments of the present disclosure, these units can be implemented centrally or distributively.

[0081] In addition, although not shown, the device may also include a memory, which can store various information generated during the operation of the device and each unit included in the device, programs and data for operation, data to be sent by the communication unit, etc. The memory can be a volatile memory and / or a non-volatile memory. For example, the memory can include, but is not limited to, a random access memory (RAM), a dynamic random access memory (DRAM), a static random access memory (SRAM), a read-only memory (ROM), a flash memory. Of course, the memory can also be located outside the device. Optionally, although not shown, the device may also include a communication unit, which can be used to communicate with other devices. In one example, the communication unit can be implemented in a suitable manner known in the art, for example, including communication components such as an antenna array and / or a radio frequency link, various types of interfaces, communication units, etc. Details will not be described here. In addition, the device may also include other components not shown, such as a radio frequency link, a baseband processing unit, a network interface, a processor, a controller, etc. Details will not be described here.

[0082] Hereinafter, an exemplary process for data processing of a quantum chemical system according to an embodiment of the present disclosure will be described in detail with reference to the drawings. Figure 4 An exemplary process for data processing of a quantum chemical system according to an embodiment of the present disclosure is shown. In this exemplary process, the number of orbitals contained in the molecular system in the chemical system is L, and the Hamiltonian corresponding to the system is

[0083] First, construct a subspace. In real space, that is, among the L orbitals, L A orbitals that may have chemical activity are selected to form a Fragment, which can correspond to the aforementioned first sub-orbital space. According to the DMET process, the corresponding L B Bath orbitals (L B ≤L A ) are constructed, which can correspond to the aforementioned second sub-orbital space. The remaining L - L A -LB One set of orbitals is the remaining orbitals, which can form the Environment. The subspace composed of Fragment + Bath also corresponds to the active space mentioned in the present disclosure and is often referred to as Impurity in the context of DMET. The Environment contains two parts of orbitals. The orbitals occupied by electrons are called occupied orbitals and are labeled as Core orbitals. The orbitals not occupied by electrons are called unoccupied orbitals and are labeled as Virtual orbitals.

[0084] In particular, in the present disclosure, a series of orthogonalized AOs, or localized molecular orbitals (Localization Orbital, LO), are selected as the basis set, that is, the basic orbital space, the basic sub-orbital space, etc. Common methods for localizing molecular orbitals include Meta- method, Intrinsic Atomic Orbitals (IAO) + Project Atomic Orbitals (PAO) method, Boys-Faster method, etc. As an example, LO is constructed in the way of IAO + PAO, and the indices are selected as ijkl.

[0085] In one implementation, the active space is obtained through DMET. In particular, after the Fragment orbitals are selected, according to a reference state (a wave function close to the ground state) of the given entire system, Schmidt Decomposition is used on the reference state to obtain the Bath orbitals corresponding to the Fragment, and thus the active space according to the embodiments of the present disclosure is formed by using Fragment + Bath. In this way, by selecting a Fragment that conforms to chemical intuition in real space, good calculation results can be obtained, and the construction of the Bath only depends on the reference state, and Schmidt Decomposition automatically ensures the rationality of Fragment + Bath (= Impurity).

[0086] In the DMET theory, it has been proven that any wave function can be losslessly decomposed into a subspace composed of a selected Fragment and a constructed Bath through Schmidt Decomposition. Therefore, in order to obtain better results, a reasonable Fragment can be selected and a good reference state can be constructed. The selection of the Fragment needs to be adjusted according to the specific example. The reference state can use the Hartree-Fock state obtained by self-consistent iteration of the mean field in the single-electron approximation. The Hartree-Fock state is a reference state with extremely high cost performance. In many weakly correlated systems, it has an energy close to the ground state, and obtaining the HF state does not require particularly high computational complexity (o(L4 )), many Post-Hartree-Fock methods (such as coupled cluster theory, configuration interaction theory, etc.) are based on this as a starting point. Therefore, you can choose to perform Schmidt decomposition on the Hartree-Fock state and then construct Bath. An exemplary implementation is as follows:

[0087] Assume that the Fragment has the filtered L A LO orbitals, the density matrix D of the Hartree-Fock state can be HF The exchange of indicators is divided into the following forms:

[0088]

[0089] Where D A represents the sub-density matrix part of the Fragment part, and D B Represents the remaining part, D B Diagonalization:

[0090]

[0091] where λ B is a diagonal eigenvalue matrix. The eigenvalue represents the number of electrons occupied in the orbit after transformation. B The transformation matrix from LO to the new orbital is composed of eigenvectors. So far, we have completed the Schmidt decomposition. The new orbital is usually called Embedding Orbital (EO) and is represented by the index pqrs. According to the eigenvalue λ p The size of can determine the orbit corresponding to Bath. p L value between 0 and 2 B The orbitals are Bath orbitals, and the rest are Environment orbitals. In the Environment orbitals, λ p =2 is usually called the Core orbital, with L core , and λ p = 0 is called Virtual orbit, with L vir MacDonald's theorem ensures that the number of Bath orbitals will not exceed the number of Fragment orbitals (L B ≤L A ). So far, the construction of Fragment, Bath, Environment (Core, Virtual) has been completed, and the transformation from LO to EO is given:

[0092]

[0093]

[0094]

[0095] C Bath(LO→EO) represents the LO→EO transformation matrix C LO→EO in the Bath part of. Similar symbols that appear later will not repeat their meanings. As mentioned above, in DMET, Fragment + Bath is usually selected as the subspace, which is also the starting point for us to construct the subspace.

[0096] Secondly, after constructing the sub-orbital space, the remaining orbits are sorted. The sorting can also be carried out in various appropriate ways, such as the MP2 method. In particular, constructing the subspace and sorting the remaining orbits can be performed distributively. For example, constructing the subspace and sorting the remaining orbits are executed on different computing units respectively.

[0097] In particular, the particle variation in the orbits in the Environment can be calculated relative to the active space, especially by fitting the excitations between the orbits in the active space and the Environment orbits, so as to calculate the particle variation in the orbits in the Environment caused by the excitations. In this way, the orbits can be sorted based on the particle variation. The greater the particle variation, the higher the importance of the orbit, and thus the orbits are sorted based on the importance.

[0098] In particular, when sorting the Environment orbits, the Environment orbits are sorted according to their "importance" relative to Fragment + Bath, that is, Impurity. In this way, when selecting orbits from the Environment into Impurity, the "important" orbits can be preferentially selected. And this "importance" cannot be measured in the Hartree - Fock reference state under the mean - field approximation, because the result of Schmidt decomposition shows that the occupation numbers of these orbits are either full or empty and will not contribute to the correlation energy part of Fragment + Bath. Therefore, we need a method with higher accuracy than Hartree - Fock to sort the orbits. The MP2 accuracy is slightly higher than Hartree - Fock, and the complexity is only one order of magnitude higher than Hartree - Fock. Moreover, in the non - iterative MP2 calculation framework, the density matrices of the occupied orbit part and the unoccupied orbit part can be solved independently, which is very suitable for the current needs of our algorithm. After MP2 correction, there will be particle variations in the original Environment orbits, and the occupation numbers on the orbits are no longer either full or empty. The "importance" of the orbits can be estimated by the particle number variation of each Environment orbit.

[0099] To more accurately measure the particle number exchange between the Environment orbit and the Impurity, we only need to concern ourselves with the particle number exchange between the Impurity and the Environment, and do not need to care about the particle number exchange within the Impurity and within the Environment. Therefore, we only need to consider the mutual excitation between the occupied and unoccupied orbits of the Impurity and the Environment. The occupied orbit of the Environment is the Core orbit, and the unoccupied orbit is the Virtual orbit. The occupied and unoccupied orbits in the Impurity have not been defined and can be obtained by diagonalizing the Fock matrix of the Impurity. The Environment orbits after going through Fragment + Bath → occupied + unoccupied and MP2 sorting form a new basis, which can be called Cluster Specific Orbitals (CSO), with the index mngh. The Fock matrix of the Impurity can be directly obtained by performing an orbital transformation on the overall Fock matrix to get:

[0100]

[0101]

[0102]

[0103] The diagonalization can be written in the following form:

[0104]

[0105] where λ Imp is the eigenvalue diagonal matrix, and the eigenvalues represent the energies of the corresponding occupied / unoccupied orbits, and the eigenvalues are arranged in ascending order. C Imp(EO→CSO) is the eigenvector matrix with the EO as the basis set, and it is also the transformation matrix that transforms the Impurity from Fragment + Bath to the occupied orbit + unoccupied orbit. Equation (11) can be rewritten as the coefficient matrix from LO → CSO:

[0106]

[0107] where are the coefficients of the occupied orbits, and the number L occ can be obtained by dividing the number of electrons in the Impurity by 2. L unocc = L A + L B - L occ .

[0108] So far, the occupied and unoccupied orbitals (abbreviated as Occ and Unocc) in Impurity can be obtained. In the next step, MP2 will be performed separately in the two subspaces of Occ+Virtual and Core+Unocc, so that the number of electrons excited from Occ to Virtual and the number of electrons excited from Core to Unocc can be investigated respectively.

[0109] After MP2, the first-order reduced density matrices of Occ+Virtual and Core+Unocc can be obtained as follows:

[0110]

[0111]

[0112] What needs to be investigated are and By diagonalizing both of them, we can get:

[0113]

[0114]

[0115] λ vir and λ core are the eigenvalue matrices, and the eigenvalues on the diagonal represent the occupation numbers on the orbitals. We can obtain the change magnitudes of the occupation numbers on all orbitals as:

[0116]

[0117] For Δλ env Arranging them from largest to smallest, we can get a new sorting, which is used to construct There is:

[0118]

[0119] So far, according to the formula, the complete transformation matrix from LO to CSO can be written:

[0120]

[0121] It should be noted that the complete transformation from LO to CSO after MP2 here is only for mathematical calculations in mathematical processing and is not necessary for determining the number of particle transformations. That is to say, the number of particle transformations can be appropriately determined through MP2.

[0122] Next, the determination of chemical properties based on the constructed orbital space and the remaining orbitals sorted by importance will be described. Here, the determination of chemical properties is calculated using VQE, which includes determining the trial state and Hamiltonian of the subspace and substituting them as inputs into VQE to obtain the chemical properties. It should also be noted that in the embodiments of the present disclosure, the determination of chemical properties is preferably performed iteratively, especially in combination with the expansion of the remaining orbitals in the chemical space to the suborbital space. For example, in each iteration, the expansion of the remaining orbitals to the subspace is performed, and the determination of chemical properties is performed based on the expanded orbital space. The specific implementation will be described below.

[0123] Specifically, the orbitals in the Environment orbit are successively added to the active space, and after each addition, calculations are performed based on the current active space to obtain intermediate values of chemical properties, so that the final chemical properties can be obtained. Specifically, this process of determining chemical properties can be considered an iterative process, gradually expanding our subspace according to the orbital sorting until the entire space or energy converges. Among them, after sorting the Environment orbit, especially by importance, N s orbits are taken from the Environment and added to the subspace, where N s ∈[0, L - L A - L B . The initial value of N s is 0. It can be seen that the remaining orbitals used to construct the full orbital space can be an appropriate number, and at most all the remaining orbitals can be used. Of course, some of the remaining orbitals can also be used. It corresponds to at least one of the remaining orbitals described above.

[0124] Specifically, after constructing the CSO as described above, calculations are performed using VQE in the subspace composed of the first N s orbits of the Impurity + Environment with the CSO as the basis set. The iterative process of determining chemical properties is illustrated as follows:

[0125] First, initialization is performed. Generally, the Ansatz A s constructed in N ∈ - 1 steps will be used to construct the trial state |Ψ s - 1) to construct the trial state |Ψ s (N trial )> of the N s th step, and the subspace Hamiltonian is constructed Specifically, at the beginning of the iteration, no remaining orbitals have been added to the orbital space yet, so initialization processing will be performed based on the active space, that is, the trial state is constructed, and the subspace Hamiltonian is constructed.

[0126] Then, it is solved using a specific VQE Ansatz in a quantum computer to obtain Ansatz A ∈ (N s ). The parameters in the obtained Ansatz A ∈ (N s ) and the quantum gates can be temporarily stored, for example, stored in a Subspace Memory or in a cache for convenient subsequent calls.

[0127] Then, it is determined whether all the orbits in the Ns remaining orbits have been added, that is, to determine whether N s = L?. If so, the program ends; otherwise, N s = N s + 1, and it returns to the aforementioned initialization step for processing.

[0128] Specifically, the trial state of the subspace and the Hamiltonian of the subspace can be determined as follows.

[0129] The trial state |Ψ trial (N s )> can be directly obtained by adding a new Environment orbit to the state |Ψ(N s - 1)> constructed at the (N s - 1)-th step, that is:

[0130]

[0131] |Ψ(N s - 1)> = A ∈ (N s - 1)|Ψ0(N s - 1)> (22)

[0132]

[0133] where |Ψ0(N s )> represents the initial state of the quantum circuit when the number of orbits for subspace expansion is N s ; The operator only acts on the Environment orbit to control whether the added orbit belongs to Core or Virtual; A ∈ (N s - 1) represents the Ansatz or quantum circuit at the (N s - 1)-th step, The initial state |Ψ0(N s )> is in the following form:

[0134]

[0135] The construction of the subspace Hamiltonian can be as follows:

[0136] Assume that the subspace uses the CSO as the basis set, has L sub orbits, which are represented by the index mngh, and there is a transformation matrix The subspace Hamiltonian can be written in the following form:

[0137]

[0138] E nuc is a scalar and does not affect the ground state wave function in the subspace during calculation, so it is removed here first and then added when calculating the system energy later. Very straightforwardly, the two-electron integral term can be directly obtained from the orbital transformation:

[0139]

[0140]

[0141] For the one-electron integral term this conclusion is not obvious. We need to consider the contribution of the occupied orbitals (Core) outside the subspace to at the Hartree-Fock level. The Coulomb-exchange term of the Core orbitals can be expressed as follows:

[0142]

[0143]

[0144] where D core is the density matrix of the Core part at the Hartree-Fock level. From this, we can write

[0145]

[0146]

[0147] So far, the Hamiltonian of the system in the subspace has been obtained.

[0148] Then, chemical property determination can be performed on this basis. In particular, the solution can be obtained according to the previously selected Ansatz (UCCSD, ADAPT-VQE, etc.) based on |Ψ trial (N s )>:

[0149] |Ψ(N s )> = A ∈ (N s)|Ψ0(N s )>

[0150] Store A ∈ (N s ) in the subspace memory. Wait for the call at the N s +1 step.

[0151] The above steps are iteratively executed until the expansion of the remaining orbitals to the suborbital space ends, and accordingly, the determination of the chemical properties is obtained based on the final expanded suborbital space as the chemical properties of the final desired chemical system.

[0152] It should be noted that the VQE part here uses some VQE Ansatz to solve the ground state problem in the defined subspace. SI-VQE is compatible with almost all mainstream Ansatz and will have different performances on different Ansatz, but the effects will all be improved, specifically reflected in the reduction of the number of measurements. For the UCCSD Ansatz, the number of measurements is reduced by about 5 times, and for the ADAPT-VQE Ansatz, there will be a magnitude reduction. In addition, ADAPT-VQE has more room for modification to further optimize the number of measurements. For example, in ADAPT-VQE, first fix all the parameters of A ∈ (N s -1), and then add more operators according to the gradient. After all the operators are added, optimize all the parameters together. There are many such small tricks.

[0153] In this way, the present disclosure proposes a brand-new Ansatz construction framework SI-VQE of "constructing subspace - VQE - expanding subspace". Among them, the subspace construction method inspired by DMET is first introduced into the Ansatz construction, making the subspace selection have more physical and chemical meanings. And, use MP2 (or higher-precision quantum chemistry methods) to measure the importance of each orbital, so as to give a reliable path for expanding the subspace.

[0154] On the one hand, it can give an adjustable optimization path. The active space gives a relatively reasonable initial guess of the Ansatz. Combining the experience of MP2, the suborbital space can be expanded step by step according to the orbital importance ranking to the full orbital space. Each step actually reduces the solution to a reasonable subspace that conforms to chemical intuition, which is equivalent to providing an optimization path that conforms to chemical intuition. As an example, using ADAPT-VQE as the solver, when calculating N2 molecules and H4 cyclic molecules, compared with the general ADAPT-VQE, SI-VQE has a result closer to the exact solution under the premise of using the same number of quantum gates in the circuit.

[0155] On the other hand, the problem of vanishing gradients can be suppressed, improving the algorithm accuracy. The problem of vanishing gradients means that when optimizing parameters in a quantum algorithm, the gradient of the cost function with respect to the parameters will approach exponentially small values during the optimization process, resulting in the need for an exponentially large number of measurements to obtain an effective gradient value, which greatly increases the measurement cost. As an example, in an N2 molecule, compared with the general ADAPT-VQE, the ADAPT-VQE using the SI-VQE framework has a larger gradient under the condition of the same number of iteration rounds, meaning that fewer measurements are required to determine the gradient value of each operator.

[0156] On yet another hand, the measurement complexity can be reduced. Since the construction of the Ansatz is mostly carried out in the sub-orbital space, it will naturally save more measurements than directly constructing the Ansatz in the full orbital space. A constant multiple of the number of measurements can be saved in the UCCSD Ansatz, while a square polynomial order of the number of measurements can be saved in ADAPT-VQE. As an example, the UCCSD using SI-VQE reduces the measurement complexity by about 5 times compared with the classical UCCSD, while the ADAPT-VQE using SI-VQE reduces the measurement complexity by an order of O(1 / L) compared with the classical ADAPT-VQE.

[0157] In addition, to further optimize the data processing efficiency and accuracy, the processing according to the solution of the present disclosure can be performed on a more suitable device. In particular, considering that if the data processing has a large computational amount, especially when processing in a multi-orbital space, especially a multi-dimensional space, the computational amount is huge, and performing data processing only on the CPU may lead to a large computational overhead, and the accuracy and efficiency will be severely limited. In view of this, the present disclosure can consider distributed processing of data processing, especially data processing with the help of GPU devices. In this way, high-efficiency calculations can be performed on GPU devices according to the embodiments of the present disclosure, and a series of high-precision calculation results have been obtained in quantum chemistry problems.

[0158] According to the embodiments of the present disclosure, the processing of the present disclosure can be executed distributively. In particular, the processing of the present disclosure can be executed in a computing node cluster composed of multiple computing nodes, and the multiple computing nodes can communicate with each other. Thus, by distributively executing data processing on multiple processing nodes, the efficiency and effect of data processing in the quantum chemistry system can be further improved. In some embodiments, the processing of the present disclosure can be distributed among multiple computing nodes in any suitable manner.

[0159] According to embodiments of the present disclosure, quantum chemical data processing is performed on at least one computing node, where at least one of the at least one computing node includes a graphics processing unit (GPU). According to embodiments of the present disclosure, the processing of walkers is performed distributively on multiple computing nodes, at least one of the multiple computing nodes includes a graphics processing unit (GPU), and partial data processing is performed on each computing node respectively. In some embodiments, the computing node may include, but is not limited to, one or more processors, for example, one or more CPUs, one or more GPUs, etc. The computing node can often be implemented by one or more physically integrated processors, the distance between these processors is close, and the communication between them can often be considered instantaneous without consuming network communication resources.

[0160] In some embodiments, if the processing is performed on multiple computing nodes and at least one of the computing nodes is composed of a GPU, a specific part of the data processing according to the present disclosure can be performed on the computing node composed of a GPU, especially for example, the part with large data overhead. In this way, compared with the current situation of fully using CPUs for processing, the GPU can be fully utilized to improve the processing efficiency. Preferably, the processing is completely performed on the computing node composed of a GPU, so as to further improve the processing efficiency.

[0161] Some embodiments of the present disclosure also provide an electronic device, which can operate to implement the operations / functions of the foregoing model pre-training device and / or model training device. Figure 5 The block diagram showing some embodiments of the electronic device of the present disclosure. For example, in some embodiments, the electronic device 5 can be various types of devices, for example, it can include, but is not limited to, mobile terminals such as mobile phones, laptop computers, digital broadcast receivers, PDAs (Personal Digital Assistants), PADs (Tablet Computers), PMPs (Portable Multimedia Players), in-vehicle terminals (such as in-vehicle navigation terminals), etc., and fixed terminals such as digital TVs, desktop computers, etc. For example, the electronic device 5 can include a display panel for displaying the data and / or execution results utilized in the solution according to the present disclosure. For example, the display panel can be of various shapes, such as a rectangular panel, an oval panel, or a polygonal panel, etc. In addition, the display panel can be not only a flat panel, but also a curved panel, or even a spherical panel.

[0162] As Figure 5 shown, the electronic device 5 of this embodiment includes: a memory 51 and a processor 52 coupled to the memory 51. It should be noted that Figure 5 the components of the electronic device 50 shown are only exemplary and not restrictive. According to actual application needs, the electronic device 50 may also have other components. The processor 52 can control other components in the electronic device 5 to perform desired functions.

[0163] In some embodiments, the memory 51 is used to store one or more computer-readable instructions. When the processor 52 is used to run the computer-readable instructions, the computer-readable instructions, when run by the processor 52, implement the method according to any of the above embodiments. For the specific implementation and related explanation of each step of the method, reference can be made to the above embodiments, and repeated parts will not be elaborated here.

[0164] For example, the processor 52 and the memory 51 can communicate with each other directly or indirectly. For example, the processor 52 and the memory 51 can communicate through a network. The network can include a wireless network, a wired network, and / or any combination of a wireless network and a wired network. The processor 52 and the memory 51 can also communicate with each other through a system bus, and the present disclosure does not limit this.

[0165] For example, the processor 52 can be embodied as various suitable processors, processing devices, etc., such as a central processing unit (CPU), a graphics processing unit (GPU), a network processor (NP), etc.; it can also be a digital signal processor (DSP), an application-specific integrated circuit (ASIC), a field-programmable gate array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components. The central processing unit (CPU) can be of the X86 or ARM architecture, etc. For example, the memory 51 can include any combination of various forms of computer-readable storage media, such as volatile memory and / or non-volatile memory. The memory 51 can include, for example, a system memory, and the system memory stores, for example, an operating system, application programs, a boot loader, a database, and other programs. Various application programs and various data can also be stored in the storage medium.

[0166] In addition, according to some embodiments of the present disclosure, when various operations / processes according to the present disclosure are implemented by software and / or firmware, they can be installed from a storage medium or a network to a computer system with a dedicated hardware structure, such as Figure 6 the computer system 600 shown, and when various programs are installed in the computer system, it can perform various functions, including the functions described above, etc. Figure 6 is a block diagram showing an example structure of a computer system that can be adopted in an embodiment according to the present disclosure.

[0167] In Figure 6In this case, the central processing unit (CPU) 601 performs various processes according to a program stored in the read-only memory (ROM) 602 or a program loaded from the storage section 608 into the random access memory (RAM) 603. In the RAM 603, data required when the CPU 601 performs various processes and the like is also stored as needed. The central processing unit is merely exemplary, and it may also be other types of processors, such as the various processors described above. The ROM 602, the RAM 603, and the storage section 608 may be various forms of computer-readable storage media, as described below. It should be noted that although Figure 6 the ROM 602, the RAM 603, and the storage device 608 are shown separately in the figure, one or more of them may be combined or located in the same or different memories or storage modules.

[0168] The CPU 601, the ROM 602, and the RAM 603 are connected to each other via a bus 604. The input / output interface 605 is also connected to the bus 604.

[0169] The following components are connected to the input / output interface 605: an input section 606, such as a touch screen, a touch pad, a keyboard, a mouse, an image sensor, a microphone, an accelerometer, a gyroscope, etc.; an output section 607, including a display, such as a cathode ray tube (CRT), a liquid crystal display (LCD), a speaker, a vibrator, etc.; a storage section 608, including a hard disk, a magnetic tape, etc.; and a communication section 609, including a network interface card such as a LAN card, a modem, etc. The communication section 609 allows communication processing to be performed via a network such as the Internet. It is easy to understand that although Figure 6 the various devices or modules in the electronic device 600 are shown to communicate via the bus 604 in the figure, they may also communicate via a network or other means, where the network may include a wireless network, a wired network, and / or any combination of a wireless network and a wired network.

[0170] As needed, a drive 610 is also connected to the input / output interface 605. A removable medium 611, such as a magnetic disk, an optical disk, a magneto-optical disk, a semiconductor memory, etc., is mounted on the drive 610 as needed, so that a computer program read therefrom is installed into the storage section 608 as needed.

[0171] In the case where the above series of processes are implemented by software, a program constituting the software can be installed from a network such as the Internet or a storage medium such as the removable medium 611.

[0172] According to an embodiment of the present disclosure, the processes described above with reference to the flowcharts can be implemented as computer software programs. For example, an embodiment of the present disclosure includes a computer program product that includes a computer program carried on a computer-readable medium, and the computer program includes program code for performing the method according to the embodiment of the present disclosure. In such an embodiment, the computer program can be downloaded and installed from a network via a communication device 609, or installed from a storage device 608, or installed from a ROM 602. When the computer program is executed by a CPU 601, the above functions defined in the method of the embodiment of the present disclosure are performed.

[0173] It should be noted that, in the context of the present disclosure, a computer-readable medium can be a tangible medium that can contain or store a program for use by or in connection with an instruction execution system, apparatus, or device. A computer-readable medium can be either a computer-readable signal medium or a computer-readable storage medium or any combination of the two. A computer-readable storage medium, for example, can be, but is not limited to, an electrical, magnetic, optical, electromagnetic, infrared, or semiconductor system, apparatus, or device, or any combination of the above. More specific examples of a computer-readable storage medium can include, but are not limited to: an electrical connection having one or more wires, a portable computer disk, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber, a portable compact disk read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination of the above. In the present disclosure, a computer-readable storage medium can be any tangible medium that contains or stores a program that can be used by or in connection with an instruction execution system, apparatus, or device. And in the present disclosure, a computer-readable signal medium can include a data signal propagated in a baseband or as part of a carrier wave, in which computer-readable program code is carried. Such a propagated data signal can take various forms, including but not limited to electromagnetic signals, optical signals, or any suitable combination of the above. A computer-readable signal medium can also be any computer-readable medium other than a computer-readable storage medium, which can send, propagate, or transmit a program for use by or in connection with an instruction execution system, apparatus, or device. The program code contained on a computer-readable medium can be transmitted using any appropriate medium, including but not limited to: wires, optical cables, RF (radio frequency), etc., or any suitable combination of the above.

[0174] The above computer-readable medium can be included in the above electronic device; or it can exist separately without being assembled into the electronic device.

[0175] In some embodiments, a computer program is also provided, including: instructions that, when executed by a processor, cause the processor to execute the method of any of the above embodiments. For example, the instructions may be embodied as computer program code.

[0176] In embodiments of the present disclosure, computer program code for performing the operations of the present disclosure may be written in one or more programming languages or combinations thereof. The above programming languages include, but are not limited to, object-oriented programming languages such as Java, Smalltalk, C++, and also include conventional procedural programming languages such as the "C" language or similar programming languages. The program code may be executed entirely on the user's computer, partially on the user's computer, executed as a stand-alone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In the case of a remote computer, the remote computer may be connected to the user's computer through any type of network, including a local area network (LAN) or a wide area network (WAN), or may be connected to an external computer (e.g., by connecting through the Internet using an Internet service provider).

[0177] The flowcharts and block diagrams in the accompanying drawings illustrate the possible architectures, functions, and operations of systems, methods, and computer program products according to various embodiments of the present disclosure. In this regard, each block in the flowchart or block diagram may represent a module, a program segment, or a part of code that contains one or more executable instructions for implementing the specified logical function. It should also be noted that in some alternative implementations, the functions marked in the blocks may occur in a different order than marked in the accompanying drawings. For example, two consecutive blocks shown may actually be executed substantially in parallel, and they may sometimes be executed in the reverse order, depending on the functions involved. It should also be noted that each block in the block diagram and / or flowchart, and combinations of blocks in the block diagram and / or flowchart, may be implemented by a dedicated hardware-based system for performing the specified functions or operations, or may be implemented by a combination of dedicated hardware and computer instructions.

[0178] The modules, components, or units described in the embodiments of the present disclosure may be implemented in software or in hardware. Among them, the names of the modules, components, or units do not, in some cases, constitute a limitation on the modules, components, or units themselves.

[0179] The functions described above in this document can be performed, at least in part, by one or more hardware logic components. For example, without limitation, exemplary hardware logic components that can be used include: Field Programmable Gate Arrays (FPGAs), Application Specific Integrated Circuits (ASICs), Application Specific Standard Products (ASSPs), Systems on Chip (SOCs), Complex Programmable Logic Devices (CPLDs), and so on.

[0180] This disclosure can be implemented in any form described herein, including but not limited to the following exemplary embodiments, which describe the structures, features, and functions of some parts of the embodiments of the present invention.

[0181] According to some embodiments of the present disclosure, there is provided a data processing method for a quantum chemistry system, the method may include: obtaining a sub-orbital space of the quantum chemistry system, the sub-orbital space of the quantum chemistry system being constructed based on a specific number of orbits representing the activity of the chemical system among all the orbits of the quantum chemistry system; and determining relevant information about the chemical properties of the quantum chemistry system based on the sub-orbital space of the quantum chemistry system.

[0182] According to some embodiments of the present disclosure, the sub-orbital space is obtained based on the density matrix embedding theory from a basis sub-orbital space that conforms to chemical intuition among all the orbits of the quantum chemistry system.

[0183] According to some embodiments of the present disclosure, the sub-orbital space of the quantum chemistry system includes: a basis sub-orbital space, and orbits that form a specific spatial relationship with the orbits included in the basis sub-orbital space.

[0184] According to some embodiments of the present disclosure, the specific spatial relationship includes an orthogonal relationship.

[0185] According to some embodiments of the present disclosure, the orbits that form a specific spatial relationship with the orbits included in the basis sub-orbital space are obtained by mathematically decomposing the reference state of the quantum chemistry system based on the basis sub-orbital space.

[0186] According to some embodiments of the present disclosure, the reference state indicates the wave function simulating the ground state of the quantum chemistry system, and / or the orbits that form a specific spatial relationship with the orbits included in the basis sub-orbital space are the orbits corresponding to the basis sub-orbital space obtained by performing Schmidt decomposition on the reference state of the quantum chemistry system.

[0187] According to some embodiments of the present disclosure, determining relevant information about the chemical properties of a quantum chemical system based on the sub-orbital space of the quantum chemical system may further include: gradually expanding the sub-orbital space by using at least one of the remaining orbits of the quantum chemical system other than the sub-orbital space, where each step realizes the expansion of the sub-orbital space with a specific number of the remaining orbits, and where, in each expansion of the sub-orbital space, relevant information about the chemical properties of the quantum chemical system is determined based on the expanded sub-orbital space, and where the result determined in each expansion can be used as the basis for the determination operation for the next expansion of the sub-space, so that the determination result of the last expansion serves as the relevant information about the final chemical properties of the quantum chemical system.

[0188] According to some embodiments of the present disclosure, gradually expanding the sub-orbital space by using at least one of the remaining orbits of the quantum chemical system other than the sub-orbital space further includes: gradually expanding the sub-orbital space by using the at least one remaining orbit in the order of decreasing importance of the remaining orbits relative to the sub-orbital space.

[0189] According to some embodiments of the present disclosure, the importance of each of the remaining orbits relative to the sub-space is based on the particle momentum change of each of the remaining orbits caused by the mutual excitation between each of the remaining orbits and the sub-space.

[0190] According to some embodiments of the present disclosure, the mutual excitation between each of the remaining orbits and the sub-space may include at least one of the following: excitation between an occupied orbit in the remaining orbits and an unoccupied orbit in the sub-space; and excitation between an unoccupied orbit in the remaining orbits and an occupied orbit in the sub-space.

[0191] According to some embodiments of the present disclosure, determining relevant information about the chemical properties of a quantum chemical system based on the sub-orbital space of the system may further include: using a quantum circuit suitable for the variational quantum eigensolver framework to determine relevant information about the chemical properties of the quantum chemical system from the sub-orbital space.

[0192] According to some embodiments of the present disclosure, in each expansion of the sub-orbital space, determining relevant information about the chemical properties of the quantum chemical system based on the expanded sub-orbital space may further include: obtaining a trial state of the currently expanded sub-orbital space constructed using the result determined by the previous operation, and the Hamiltonian of the currently expanded sub-orbital space; and calculating relevant information about the chemical properties of the currently expanded sub-orbital space according to a quantum circuit suitable for the variational quantum eigensolver framework based on the trial state and the Hamiltonian.

[0193] According to some embodiments of the present disclosure, the present disclosure provides a data processing device for a quantum chemical system, the device may include: an acquisition unit configured to acquire a sub-orbital space of a system, the sub-orbital space of the system being constructed based on a specific number of orbits representing the activity of a chemical system among all the orbits of the chemical system; and a determination unit configured to determine information related to the chemical properties of the quantum chemical system based on the sub-orbital space of the system.

[0194] According to some embodiments of the present disclosure, the determination unit may further include: an expansion unit configured to gradually expand the sub-orbital space by using at least one of the remaining orbits of the quantum chemical system other than the sub-orbital space, wherein each step expands the sub-orbital space with a specific number of the remaining orbits, and wherein the determination unit is further configured to, in each expansion of the sub-orbital space, determine information related to the chemical properties of the quantum chemical system based on the expanded sub-orbital space, wherein the result determined in each expansion can serve as a basis for the determination operation for the next expanded subspace, so that the determination result of the last expansion is used as the information related to the final chemical properties of the quantum chemical system.

[0195] According to some embodiments of the present disclosure, the data processing device may further include: a sorting unit configured to sort the remaining orbits according to their importance relative to the sub-orbital space, and the expansion unit is further configured to: gradually expand the sub-orbital space in the order of decreasing importance of the remaining orbits relative to the sub-orbital space.

[0196] According to some embodiments of the present disclosure, the determination unit may further be configured to: use a quantum circuit suitable for the variational quantum eigensolver framework to determine information related to the chemical properties of the quantum chemical system from the sub-orbital space.

[0197] According to some embodiments of the present disclosure, the determination unit may further be configured to: acquire a trial state of the currently expanded sub-orbital space constructed using the result determined by the previous operation, and a Hamiltonian of the currently expanded sub-orbital space; and calculate information related to the chemical properties of the currently expanded sub-orbital space based on the trial state and the Hamiltonian according to a quantum circuit suitable for the variational quantum eigensolver framework.

[0198] According to still some other embodiments of the present disclosure, there is provided an electronic device including: a memory; and a processor coupled to the memory, wherein the memory stores executable instructions, and when the executable instructions are executed by the processor, the electronic device is caused to execute the method according to any one of the embodiments of the present disclosure.

[0199] According to some further embodiments of the present disclosure, there is provided a computer-readable storage medium having a computer program stored thereon, and when the program is executed by a processor, the method described in any one of the embodiments of the present disclosure is implemented.

[0200] According to some further embodiments of the present disclosure, there is provided a computer program, including: instructions that, when executed by a processor, cause the processor to execute the method described in any one of the embodiments of the present disclosure.

[0201] According to some embodiments of the present disclosure, there is provided a computer program product including instructions that, when executed by a processor, implement the method described in any one of the embodiments of the present disclosure.

[0202] The above description is only some embodiments of the present disclosure and an explanation of the applied technical principles. Those skilled in the art should understand that the scope of disclosure involved in the present disclosure is not limited to the technical solutions formed by the specific combination of the above technical features, and should also cover other technical solutions formed by any combination of the above technical features or their equivalent features without departing from the above disclosure concept. For example, the technical solutions formed by mutually replacing the above features with the technical features (but not limited to) having similar functions disclosed in the present disclosure.

[0203] In the description provided herein, many specific details are set forth. However, it is understood that embodiments of the present invention may be practiced without these specific details. In other instances, well-known methods, structures, and techniques have not been shown in detail in order not to obscure the understanding of this description.

[0204] In addition, although the operations are depicted in a particular order, this should not be construed as requiring that the operations be performed in the particular order shown or in sequential order. In certain circumstances, multitasking and parallel processing may be advantageous. Similarly, although several specific implementation details are included in the above discussion, these should not be construed as limiting the scope of the present disclosure. Certain features described in the context of separate embodiments may also be implemented combinatorially in a single embodiment. Conversely, the various features described in the context of a single embodiment may also be implemented separately or in any suitable sub-combination in multiple embodiments.

[0205] Although some specific embodiments of the present disclosure have been described in detail by way of examples, those skilled in the art should understand that the above examples are only for illustration and not for limiting the scope of the present disclosure. Those skilled in the art should understand that the above embodiments may be modified without departing from the scope and spirit of the present disclosure. The scope of the present disclosure is defined by the appended claims.

Claims

1. A data processing method for a quantum chemistry system, the method comprising: Obtaining a sub-orbital space of the quantum chemistry system, the sub-orbital space of the quantum chemistry system being constructed based on a specific number of orbits representing the chemical activity in all the orbits of the quantum chemistry system, wherein the sub-orbital space of the quantum chemistry system includes: a basic sub-orbital space, and orbits that are orthogonal to the orbits included in the basic sub-orbital space, and the basic sub-orbital space is set based on the chemical activity of the orbits; Determining relevant information on the chemical properties of the quantum chemistry system based on the sub-orbital space of the quantum chemistry system; wherein determining relevant information on the chemical properties of the quantum chemistry system based on the sub-orbital space of the quantum chemistry system further includes: Using at least one of the remaining orbits of the quantum chemistry system other than the sub-orbital space to gradually expand the sub-orbital space, where each step expands the sub-orbital space with a specific number of the remaining orbits, and wherein, in each expansion of the sub-orbital space, relevant information on the chemical properties of the quantum chemistry system is determined based on the expanded sub-orbital space; wherein the result determined in each expansion can be used as the basis for the determination operation for the next expansion of the sub-orbital space, so that the determination result of the last expansion serves as the relevant information on the final chemical properties of the quantum chemistry system.

2. The data processing method according to claim 1, wherein, The sub-orbital space is obtained based on the density matrix embedding theory from the basic sub-orbital space.

3. The data processing method according to claim 1, wherein, The orbits that are orthogonal to the orbits included in the basic sub-orbital space are obtained by mathematically decomposing the reference state of the quantum chemistry system based on the basic sub-orbital space.

4. The data processing method according to claim 3, wherein, The reference state indicates the wave function simulating the ground state of the quantum chemistry system, and / or The orbits that are orthogonal to the orbits included in the basic sub-orbital space are the orbits corresponding to the basic sub-orbital space obtained by performing Schmidt decomposition on the reference state of the quantum chemistry system.

5. The data processing method according to claim 1, wherein, Using at least one of the remaining orbits of the quantum chemistry system other than the sub-orbital space to gradually expand the sub-orbital space further includes: Gradually expanding the sub-orbital space using the at least one remaining orbit in the order of decreasing importance of the remaining orbits relative to the sub-orbital space.

6. The data processing method according to claim 5, wherein, The importance of each of the remaining orbits relative to the sub-orbital space is based on the particle momentum change of each of the remaining orbits caused by the mutual excitation between each of the remaining orbits and the sub-orbital space.

7. The data processing method according to claim 6, wherein, The mutual excitation between each of the remaining orbits and the sub-orbital space includes at least one of the following: Excitation between occupied orbits in the remaining orbits and unoccupied orbits in the sub-orbital space; and Excitation between unoccupied orbits in the remaining orbits and occupied orbits in the sub-orbital space.

8. The data processing method according to claim 1, wherein, Determining relevant information on the chemical properties of the quantum chemistry system based on the sub-orbital space of the quantum chemistry system further includes: Using a quantum circuit suitable for the variational quantum eigensolver framework to determine relevant information on the chemical properties of the quantum chemistry system from the sub-orbital space.

9. The data processing method according to claim 1, wherein, In each expansion of the suborbital space, determining relevant information about the chemical properties of a quantum chemical system based on the expanded suborbital space further includes: Obtaining a trial state of the current expanded suborbital space constructed using the results determined by previous operations, and the Hamiltonian of the current expanded suborbital space; and Calculating relevant information about the chemical properties of the current expanded suborbital space according to a quantum circuit suitable for the variational quantum eigensolver framework based on the trial state and the Hamiltonian.

10. A data processing device for a quantum chemical system, the device comprising: An acquisition unit configured to acquire a suborbital space of a quantum chemical system, the suborbital space of the quantum chemical system being constructed based on a specific number of orbits representing the chemical activity among all the orbits of the quantum chemical system, wherein the suborbital space of the quantum chemical system includes: a basic suborbital space, and orbits that are orthogonal to the orbits included in the basic suborbital space, and the basic suborbital space is set based on the chemical activity of the orbits; A determination unit configured to determine relevant information about the chemical properties of the quantum chemical system based on the suborbital space of the quantum chemical system, wherein the determination unit further includes: An expansion unit configured to gradually expand the suborbital space using at least one of the remaining orbits of the quantum chemical system other than the suborbital space, wherein each step expands the suborbital space with a specific number of the remaining orbits, and wherein the determination unit is further configured to, in each expansion of the suborbital space, determine relevant information about the chemical properties of the quantum chemical system based on the expanded suborbital space, wherein the results determined in each expansion can be used as the basis for the determination operation for the next expansion of the suborbital space, so that the determination result of the last expansion serves as the relevant information about the final chemical properties of the quantum chemical system.

11. The data processing device according to claim 10, further comprising: A sorting unit configured to sort the remaining orbits according to their importance relative to the suborbital space, and the expansion unit is further configured to: gradually expand the suborbital space in descending order of the importance of the remaining orbits relative to the suborbital space.

12. The data processing device according to claim 10, wherein, The determination unit is further configured to: Determine relevant information about the chemical properties of the quantum chemical system from the suborbital space using a quantum circuit suitable for the variational quantum eigensolver framework.

13. The data processing device according to claim 10, wherein, The determination unit is further configured to: Obtain a trial state of the current expanded suborbital space constructed using the results determined by previous operations, and the Hamiltonian of the current expanded suborbital space; and Calculate relevant information about the chemical properties of the current expanded suborbital space according to a quantum circuit suitable for the variational quantum eigensolver framework based on the trial state and the Hamiltonian.

14. An electronic device, comprising: A memory; and A processor coupled to the memory, wherein the memory stores executable instructions that, when executed by the processor, cause the electronic device to perform the method according to any one of claims 1-9.

15. A computer-readable storage medium having executable instructions stored thereon, which, when executed by a processor, implement the method according to any one of claims 1-9.

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