Method and system for determining reactivity of material molecules based on quantum computing

Abstract

The application discloses a kind of based on quantum computing's material molecule's reactive activity determination method and system, it is related to based on quantum computing's material performance analysis technical field, method includes: generating the UCCSD of target material molecule, UCCSD contains multiple double-excitation operators;The energy change of each double-excitation operator causes Hartree-Fock state, and the double-excitation operator that energy change amount is greater than preset energy change amount threshold is screened as key double-excitation operator, to construct final UCCSD setup;Quantum circuit is constructed according to this, and the reactive activity of molecule is determined.The application selects key double-excitation operator by classical computation, avoids quantum sampling, significantly reduces resource consumption, improves computing efficiency and reliability, and promotes practical application.

Description

Technical Field

[0001] This invention relates to the field of quantum computing-based material property analysis technology, and in particular to a method and system for determining the reactivity of material molecules based on quantum computing. Background Technology

[0002] Solving for molecular ground-state energy levels has important applications in fields such as analyzing and predicting the physical and chemical properties of substances, designing materials and drugs, and energy conservation and environmental protection. For example, when assessing the reactivity of material molecules, it is often necessary to accurately calculate the ground-state energies of reactants, products, and even transition states, and then apply theoretical models such as the Eileen equation to predict reaction rates and reactivity trends. When using classical algorithms to solve for molecular ground-state energy levels, the resources required increase exponentially with the increase of molecular size. Therefore, this method is only suitable for small molecules and cannot meet the needs of studying the reactivity of complex material systems.

[0003] To accurately assess molecular reactivity on a larger scale, researchers have begun to introduce quantum computing strategies, particularly the Variable Quantum Eigenvalue Solver (VQE) algorithm. Its resource consumption is only at the polynomial level, making it suitable for solving the ground state energy levels of large and medium-sized molecules, thus supporting the inference of properties such as reactivity. The core of the VQE algorithm lies in the design of the proposed algorithm. Currently, the mainstream approach is to unitize the classical coupled-cluster algorithm and truncate it to a second-order approximation, namely the UCCSD proposed algorithm. This proposed algorithm includes single and double excitation operators, which can effectively describe electronic correlation effects and forms the basis for high-precision calculations of ground state energy and reactivity.

[0004] However, the large number of excitation operators included in the UCCSD scheme leads to an excessively deep quantum circuit, making it unsuitable for smooth operation and reliable results on current quantum computer hardware, severely limiting its practical application in the study of molecular reactivity in materials. To screen key excitation operators, existing methods such as the ADAPT-VQE scheme employ an adaptive growth strategy: the initial scheme is a unit operator acting on the Hartree-Fock state, and then an excitation operator is iteratively added to the scheme, optimizing all parameters in the current scheme. Each added excitation operator is the one with the largest absolute gradient value among all excitation operators in the UCCSD scheme at the current scheme state. Because it requires repeated evaluation of the excitation operator's gradient and parameter optimization, the execution complexity of this strategy reaches [insert complexity here]. ,in The strategy involves either selecting the number of orbitals in the molecule or using a threshold-based energy change selection method. For example, Fan Y et al. recently proposed optimizing the parameters of each excitation operator in the proposed UCCSD scheme within the Hartree-Fock state to obtain the energy change relative to the Hartree-Fock state. Then, excitation operators with energy changes greater than a certain threshold are selected, thus reducing the number of excitation operators. This method reduces the execution complexity to a certain level. All of these require sampling on a quantum computer to estimate gradients or energy changes, which is highly complex and cannot guarantee estimation accuracy under limited sampling. They are costly and inefficient, making them unsuitable for large-scale screening and reactivity prediction in practical materials research and development.

[0005] Therefore, there is an urgent need for a method that can be implemented entirely on classical computers, efficiently and accurately screening key excitation operators in the proposed UCCSD, so as to significantly reduce the consumption of quantum circuit resources, improve computational efficiency and reliability, and thus promote the widespread use of quantum computing in practical applications such as determining the reactive activity of material molecules. Summary of the Invention

[0006] The technical problem to be solved by this invention is to address the shortcomings of existing technologies, specifically by providing a method and system for determining the reactivity of material molecules based on quantum computing, as detailed below:

[0007] 1) In a first aspect, the present invention provides a method for determining the reactivity of material molecules based on quantum computing, the specific technical solution of which is as follows:

[0008] The UCCSD scheme for generating molecules of the target material includes multiple biexcitation operators;

[0009] Calculate the energy change of the Hartree-Fock state of the target material molecules caused by each double excitation operator;

[0010] Double-excitation operators whose energy change is greater than a preset energy change threshold are selected as key double-excitation operators.

[0011] The final UCCSD hypothesis of the target material's molecules is constructed using all key dual-excitation operators;

[0012] Based on the proposed final UCCSD, a quantum circuit is constructed.

[0013] Based on the quantum circuit, the reactivity of the target material molecules is determined.

[0014] The beneficial effects of the method for determining the reactivity of material molecules based on quantum computing provided by this invention are as follows:

[0015] By efficiently screening key double-excitation operators in the proposed UCCSD model using a method entirely based on classical computing, the consumption of quantum computing resources is reduced, while the efficiency and reliability of reactivity determination are improved. Specifically, the technical solution calculates the energy change of the Hartree-Fock state of the target material molecule caused by each double-excitation operator and screens out key double-excitation operators based on a preset energy change threshold. This avoids the quantum sampling process required in existing methods such as ADAPT-VQE, thus eliminating the problems of high execution complexity and limited estimation accuracy. This classical screening process requires no quantum hardware, significantly reducing computational costs and time, simplifying the UCCSD model, and allowing for a shallower quantum circuit that is more suitable for operation on current quantum devices. Ultimately, the final UCCSD model constructed based on key double-excitation operators can accurately solve for the molecular ground state energy level, thereby reliably inferring reactivity and promoting the practical application of quantum computing in materials molecular research.

[0016] Based on the above scheme, the method for determining the reactivity of material molecules based on quantum computing of the present invention can be further improved as follows.

[0017] Furthermore, the energy change caused by each biexcitation operator is calculated, including:

[0018] Construct the Hamiltonian of the second quantized form of the molecules of the target material;

[0019] Four sub-terms associated with any two-excitation operator are extracted from the Hamiltonian of the second-quantized form to form the excitation operator-related Hamiltonian corresponding to the two-excitation operator. The subspace formed by the spin orbitals in the excitation operator-related Hamiltonian is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. The subspace formed by the original spin orbitals of the two-excitation operator is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. The absolute value of the energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the two-excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each two-excitation operator is calculated.

[0020] The beneficial effects of adopting the above-mentioned further scheme are as follows: by compressing and mapping the dual-excitation operator and its associated Hamiltonian from the original spin orbital subspace to a subspace consisting of only four spin orbitals, the large-scale quantum computing problem is transformed into a very small subspace VQE computation problem that can be efficiently processed entirely on classical computers. This process avoids the high cost and complexity of sampling on real quantum devices and achieves a fast and accurate estimation of the energy change caused by each dual-excitation operator. Classical VQE computation based on the associated Hamiltonian of the subspace excitation operator and the subspace Hartree-Fock state can reduce computational resource consumption while ensuring estimation accuracy, laying a solid foundation for the subsequent efficient and reliable screening of key dual-excitation operators from the proposed UCCSD.

[0021] Furthermore, based on quantum circuits, the molecular reactivity of the target material is determined, including:

[0022] Based on quantum circuits, the energy level distribution of molecules in the target material is determined;

[0023] The reactivity of the target material molecules is determined based on the energy level distribution of the target material molecules.

[0024] The beneficial effects of adopting the above-mentioned further scheme are: this method establishes a direct and quantitative relationship between molecular electronic structure and reactivity, which enables the prediction of reactivity to be based on more accurate quantum computing, and significantly improves the reliability of the evaluation results.

[0025] Furthermore, based on quantum circuits, the energy level distribution of the target material's molecules is determined, including:

[0026] Based on quantum circuits and using the VQE algorithm, the energy level distribution of the target material's molecules is determined.

[0027] The advantages of adopting the above-mentioned further scheme are: it fully leverages the efficiency advantage of the VQE algorithm in handling quantum many-body problems, enabling the acquisition of high-precision ground state and low excited state energy level information with relatively low computational resources. This provides crucial electronic structure data for subsequent accurate evaluation of molecular reactivity or photoelectric properties, ensuring the reliability of the entire method from quantum simulation to property prediction, and enhancing the practicality and feasibility of the VQE process in materials research and development.

[0028] Furthermore, based on the energy level distribution of the target material's molecules, the reactivity of the target material's molecules is determined, including:

[0029] Based on the energy level distribution of the target material's molecules and using Alling's formula, the reactivity of the target material's molecules is determined.

[0030] The beneficial effects of adopting the above-mentioned further approach are as follows: Using energy level distribution data, the Alling formula can accurately calculate key kinetic parameters such as the reaction rate constant, thereby achieving quantitative and reliable prediction of molecular reactivity. This method establishes a rigorous physical bridge from microscopic electronic structure to macroscopic reaction properties, greatly improving the accuracy and physical significance of the prediction results. It ensures that energy level data obtained based on VQE quantum computing can be efficiently and accurately transformed into key indicators guiding materials research and development, powerfully promoting the practical application of the entire process in actual materials design.

[0031] Furthermore, it also includes:

[0032] When the target material is a fluorescent material, the luminescence properties of the target material are determined based on the energy level distribution of the molecules of the target material, and the target material is then used for fluorescent labeling based on the luminescence properties.

[0033] When the target material is a photocatalyst, the photocatalytic activity of the target material is determined based on the energy level distribution of its molecules; and based on the photocatalytic activity of the target material, it is determined whether the target material can be used for visible light-driven chemical reactions.

[0034] The advantages of adopting the above-mentioned further approach are as follows: For fluorescent materials, the accurate prediction of their luminescence properties based on energy level distribution provides a direct and reliable quantum mechanical basis for determining whether the material is suitable for fluorescent labeling, avoiding the high cost and blindness of traditional trial-and-error methods. For photocatalysts, evaluating their photocatalytic activity, especially their adaptability to visible light-driven chemical reactions, through energy level distribution can efficiently screen candidate materials with application potential, accelerating the design and development process of photocatalysts. Finally, this feature allows the same quantum computing process to serve the performance prediction of various functional materials, greatly improving the versatility and industrialization value of the method.

[0035] 2) In a second aspect, the present invention also provides a system for determining the reactivity of material molecules based on quantum computing, the specific technical solution of which is as follows:

[0036] It includes a generation module, an energy change calculation module, a screening module, a first construction module, a second construction module, and a determination module;

[0037] The generation module is used to: generate a UCCSD model of the molecules of the target material, wherein the UCCSD model includes multiple dual-excitation operators;

[0038] The energy change calculation module is used to: calculate the energy change of the Hartree-Fock state of the target material molecules caused by each dual excitation operator;

[0039] The filtering module is used to: filter out dual-excitation operators whose energy change is greater than a preset energy change threshold as key dual-excitation operators;

[0040] The first building module is used to: construct the final UCCSD model of the target material's molecules using all key dual excitation operators;

[0041] The second building module is used to: construct quantum circuits based on the final UCCSD design;

[0042] The determining module is used to: determine the reactivity of the molecules of the target material based on the quantum circuit.

[0043] Based on the above scheme, the system for determining the reactivity of material molecules based on quantum computing of the present invention can be further improved as follows.

[0044] Furthermore, the energy change calculation module is specifically used for:

[0045] Construct the Hamiltonian of the second quantized form of the molecules of the target material;

[0046] Four sub-terms associated with any two-excitation operator are extracted from the Hamiltonian of the second-quantized form to form the excitation operator-related Hamiltonian corresponding to the two-excitation operator. The subspace formed by the spin orbitals in the excitation operator-related Hamiltonian is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. The subspace formed by the original spin orbitals of the two-excitation operator is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. The absolute value of the energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the two-excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each two-excitation operator is calculated.

[0047] Furthermore, the energy change calculation module is specifically used for:

[0048] Construct the Hamiltonian of the second quantized form of the molecules of the target material;

[0049] Four sub-terms associated with any two-excitation operator are extracted from the Hamiltonian of the second-quantized form to form the excitation operator-related Hamiltonian corresponding to the two-excitation operator. The subspace formed by the spin orbitals in the excitation operator-related Hamiltonian is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. The subspace formed by the original spin orbitals of the two-excitation operator is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. The absolute value of the energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the two-excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each two-excitation operator is calculated.

[0050] Furthermore, the determination module includes an energy level distribution determination module and a reaction activity determination module;

[0051] The energy level distribution determination module is used to: determine the energy level distribution of molecules in a target material based on quantum circuits;

[0052] The reactivity determination module is used to determine the reactivity of the target material molecules based on the energy level distribution of the target material molecules.

[0053] Furthermore, the energy level distribution determination module is specifically used to determine the energy level distribution of the target material's molecules based on quantum circuits and using the VQE algorithm.

[0054] Furthermore, the reactivity determination module is specifically used to: determine the reactivity of the target material molecules based on the energy level distribution of the target material molecules and using the Alling equation.

[0055] Furthermore, it also includes an application module, which is used for:

[0056] When the target material is a fluorescent material, the luminescence properties of the target material are determined based on the energy level distribution of the molecules of the target material, and the target material is then used for fluorescent labeling based on the luminescence properties.

[0057] When the target material is a photocatalyst, the photocatalytic activity of the target material is determined based on the energy level distribution of its molecules; and based on the photocatalytic activity of the target material, it is determined whether the target material can be used for visible light-driven chemical reactions.

[0058] 3) In a third aspect, the present invention also provides an electronic device, the electronic device including a processor coupled to a memory, the memory storing at least one computer program, the at least one computer program being loaded and executed by the processor, so as to enable the electronic device to realize any of the above-mentioned methods for determining the reactivity of material molecules based on quantum computing.

[0059] 4) In a fourth aspect, the present invention also provides a computer-readable storage medium storing a computer program, wherein the computer program, when executed by a processor, implements any of the above-mentioned methods for determining the reactivity of material molecules based on quantum computing.

[0060] It should be noted that the beneficial effects of the technical solutions of the second to fourth aspects of the present invention and their corresponding possible implementations can be found in the above description of the technical effects of the first aspect and its corresponding possible implementations, and will not be repeated here. Attached Figure Description

[0061] To more clearly illustrate the technical solutions in the embodiments of the present invention, the accompanying drawings used in the description of the embodiments of the present invention will be briefly introduced below:

[0062] Figure 1 This is a flowchart illustrating a method for determining the reactivity of material molecules based on quantum computing, according to an embodiment of the present invention.

[0063] Figure 2 This is a schematic diagram of the structure of a system for determining the reactivity of material molecules based on quantum computing, according to an embodiment of the present invention.

[0064] Figure 3 This is a schematic diagram of the structure of an electronic device according to an embodiment of the present invention. Detailed Implementation

[0065] The principles and features of the present invention are described below. The examples given are only for explaining the present invention and are not intended to limit the scope of the present invention.

[0066] The technical solution of the present invention and how the technical solution of the present invention solves the above-mentioned technical problems are described in detail below with specific embodiments. These specific embodiments can be combined with each other, and the same or similar concepts or processes may not be described again in some embodiments. The embodiments of the present invention will now be described with reference to the accompanying drawings.

[0067] like Figure 1 As shown in the figure, a method for determining the reactivity of material molecules based on quantum computing according to an embodiment of the present invention includes the following steps:

[0068] S1. Generate the UCCSD scheme of the target material molecules, wherein the UCCSD scheme includes multiple biexcitation operators;

[0069] In the process of generating the UCCSD of the target material molecules, a suitable threshold is set. If the threshold is too high, it will cause some double-excitation operators to be missed in the screening process, while if it is too low, it will lead to too many double-excitation operators, which will increase the cost of the VQE algorithm. Therefore, the threshold can be adjusted appropriately according to the actual situation.

[0070] S2. Calculate the energy change of the Hartree-Fock state of the target material molecules caused by each dual excitation operator, specifically:

[0071] S20, Construct the Hamiltonian in the second quantized form of the target material's molecules;

[0072] The Hamiltonian in its second quantized form is:

[0073]

[0074] in:

[0075] Represents: Hamiltonian;

[0076] and All are electronic integrals, specifically, Indicates: Electrons from index 1 Excited to index 0 on spin orbit The single-electron integral corresponding to the spin orbital, This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit The two-electron integral corresponding to the spin orbital can be solved efficiently using a classical computer;

[0077] Indicates: operates on index 1 The operator for producing electrons in their spin orbitals;

[0078] Indicates: operates on index 1 The annihilation operator of electrons in their spin orbitals;

[0079] Indicates: operates on index 1 The operator for producing electrons in their spin orbitals;

[0080] Indicates: operates on index 1 The annihilation operator of electrons in their spin orbitals;

[0081] Indicates: Moving a single electron from index 1 Excited to index 0 on spin orbit On its spin orbit;

[0082] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit On its spin orbit.

[0083] In actual calculations, the molecular index of the target material is... The spin orbitals of the target material molecules are the first... The index of the target material molecule is _ spin orbitals_. The spin orbitals of the target material molecules are the first... The index of the target material molecule is _ spin orbitals_. The spin orbitals of the target material molecules are the first... The index of the target material molecule is _ spin orbitals_. The spin orbitals of the target material molecules are the first... A spin orbit.

[0084] S21. Extract four sub-terms associated with any double excitation operator from the Hamiltonian of the second quantization form to form the excitation operator-related Hamiltonian corresponding to the double excitation operator. Map the subspace formed by the spin orbitals in the excitation operator-related Hamiltonian to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. Map the subspace formed by the original spin orbitals of the double excitation operator to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, run the VQE algorithm on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. Use the absolute value of the energy difference as the energy change of the Hartree-Fock state of the target material molecule caused by the double excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each double excitation operator is calculated.

[0085] For a bistimulated operator ( This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit Regarding the excitation process on the spin orbit, for efficient computation... The energy change of the Hartree-Fock state of the target material's molecules caused by this change is derived from the Hamiltonian in the second quantized form. Extracting and The four related sub-items constitute the trigger operator-related Hamiltonian. :

[0086]

[0087] Among them, the Hamiltonian in the second quantization form In, with The four related sub-items include: , , and .

[0088] in:

[0089] Indicates: operates on index 1 The operator for producing electrons in their spin orbitals;

[0090] Indicates: operates on index 1 The annihilation operator of electrons in their spin orbitals;

[0091] Indicates: operates on index 1 The operator for producing electrons in their spin orbitals;

[0092] Indicates: operates on index 1 The annihilation operator of electrons in their spin orbitals;

[0093] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit On its spin orbit;

[0094] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit On its spin orbit;

[0095] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit On its spin orbit;

[0096] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit On its spin orbit;

[0097] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit The two-electron integral corresponding to the spin orbital;

[0098] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit The two-electron integral corresponding to the spin orbital;

[0099] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit The two-electron integral corresponding to the spin orbital;

[0100] This means: simultaneously moving two electrons from index 1 to 2. Excitation to index 0 on spin orbit On the spin orbit and from the index of Excitation to index 0 on spin orbit The two-electron integral corresponding to the spin orbital.

[0101] Among them, the two-electron integral , , and It is calculated when calculating the molecular Hamiltonian, so it can be obtained directly through indexing.

[0102] This will trigger the operator-related Hamiltonian. The subspace formed by the spin orbitals in the code is compressed; specifically, the Hamiltonian associated with the excitation operator is compressed. The subspace formed by the spin orbitals in the image is mapped to a subspace formed by four spin orbitals, specifically... Become The Hamiltonian related to the subspace excitation operator is obtained. This reduces the computational cost required in subsequent classical simulations.

[0103]

[0104] in:

[0105] Represents: the production operator that acts on the spin orbital with index 1;

[0106] Represents: the production operator that acts on the spin orbital with index 0;

[0107] Represents: the annihilation operator acting on the electron in the spin orbital with index 3;

[0108] Represents: the annihilation operator acting on the electron in the spin orbital with index 2;

[0109] This means that two electrons are simultaneously excited from the spin orbital with index 3 to the spin orbital with index 1, and from the spin orbital with index 2 to the spin orbital with index 0.

[0110] This means that two electrons are simultaneously excited from the spin orbital with index 2 to the spin orbital with index 1, and from the spin orbital with index 3 to the spin orbital with index 0.

[0111] This means that two electrons are simultaneously excited from the spin orbital with index 2 to the spin orbital with index 0, and from the spin orbital with index 3 to the spin orbital with index 1.

[0112] This means that two electrons are simultaneously excited from the spin orbital with index 3 to the spin orbital with index 0, and from the spin orbital with index 2 to the spin orbital with index 1.

[0113] And the double-excitation operator Subspace compression is also performed; specifically, the bi-excitation operator... The subspace formed by the original spin orbitals is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator, specifically... Become We obtain the subspace excitation operator: , This indicates the process of simultaneously exciting two electrons from the spin orbital with index 1 to the spin orbital with index 3, and from the spin orbital with index 0 to the spin orbital with index 2.

[0114] Subspace compression is performed on the Hartree-Fock states of the target material's molecules, specifically by changing the spin orbitals of the target material's molecules from... It becomes 4, and the lowest two spin orbitals of the 4 spin orbitals are occupied by electrons, forming the subspace Hartree-Fock state.

[0115] Based on the Hamiltonian of the operator excited in the subspace The subspace excitation operator Using the Hartree-Fock state in the subspace, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the Hartree-Fock state in the subspace. The absolute value of this energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the dual excitation operator. .

[0116] After performing the above operation on each double excitation operator, the energy change of the Hartree-Fock state of the target material molecule caused by each double excitation operator is obtained.

[0117] S3. Select double-excitation operators whose energy change is greater than the preset energy change threshold as key double-excitation operators;

[0118] S4. Construct the final UCCSD of the target material molecule using all key double excitation operators. Specifically, construct the final UCCSD of the target material molecule using all key double excitation operators, or construct the final UCCSD of the target material molecule using all single excitation operators in the UCCSD of all key double excitation operators and the target material molecule.

[0119] S5. Based on the final UCCSD design, construct the quantum circuit;

[0120] S6. Based on the quantum circuit, determine the reactivity of the target material's molecules. Specifically:

[0121] S60. Based on quantum circuits, determine the energy level distribution of the molecules of the target material. Specifically, based on quantum circuits and using the VQE algorithm, determine the energy level distribution of the molecules of the target material.

[0122] Setting the preset energy change threshold ε is usually an empirical process, requiring consideration of the specific molecular system's characteristics and the required computational accuracy. If the preset energy change threshold ε is set too high, it will overly aggressively filter out operators. While this can significantly reduce the proposed size, it may miss some operators that contribute little but are necessary during convergence, causing VQE to fail to converge to sufficient accuracy or even yield incorrect results. Conversely, if the preset energy change threshold ε is set too low, the screening effect will be poor, retaining too many operators and failing to achieve significant cost reduction. In practice, the following strategies are typically adopted:

[0123] First, the energy changes of all biexcitation operators are calculated. Considering the maximum scale that a quantum computer can precisely execute (the maximum number of biexcitation operators), a minimum value is manually determined. The maximum value among all energy changes is used as the initial value. The initial value is continuously reduced, thereby adding more key biexcitation operators to the final UCCSD scheme. The VQE algorithm is then run based on this final UCCSD scheme to obtain the predicted molecular energy levels. The above steps are repeated until the molecular energy levels no longer decrease after further reducing the initial value. This current initial value is the optimal value, and it is defined as the preset energy change threshold ε. During the iteration process, the initial value used in each iteration cannot be less than the aforementioned minimum value. Clearly, the preset energy change threshold ε is not a fixed global optimum but a parameter that needs to be optimized specifically for the particular computational task.

[0124] Because the proposed UCCSD includes the CCP This method calculates the energy change caused by each excitation operator in the Hartree-Fock state using a dual-excitation operator. Only need equivalent to The computational cost of matrix multiplication is less than that of other methods, so the complexity of this method remains O(n log n). This method can be efficiently executed on classical computers, offering significant advantages over existing methods. Furthermore, unlike existing methods that require estimation of gradients and energy changes on quantum computers, the numerical simulation method employed in this invention provides accurate results.

[0125] S61. Determine the reactivity of the target material molecules based on the energy level distribution of the target material molecules.

[0126] Optionally, in S61, determining the reactivity of the target material molecules based on the energy level distribution of the target material molecules includes: determining the reactivity of the target material molecules based on the energy level distribution of the target material molecules and using the Alling formula.

[0127] The Eyring equation is a fundamental formula in Transition State Theory (TST), used to describe the relationship between chemical reaction rates and activation free energy, temperature, and quantum effects. The Eyring equation can be used to calculate the reaction rate constant, which characterizes the reactivity of molecules in a target material. Based on the reaction rate constant, the reaction conditions of the target material can be optimized, the degradation rate of the target material can be predicted, and the properties of the target material, such as rubber elasticity and plastic strength, can be controlled.

[0128] Optionally, the above technical solution also includes:

[0129] 1) When the target material is a fluorescent material, the luminescence properties of the target material are determined based on the energy level distribution of its molecules. Based on these luminescence properties, it is then determined whether the target material is suitable for fluorescent labeling. Specifically:

[0130] By analyzing the energy level distribution of the target material's molecules using the VQE algorithm, the focus is on the energy difference between the excited and ground states, i.e., the excitation energy, and the characteristics of the key excited states (usually the first excited state S1) directly related to the fluorescence emission process are extracted. Determining the luminescence properties depends on calculating the transition probabilities between energy levels, which is achieved by calculating the transition dipole moments between relevant electronic states. This physical quantity directly determines the magnitude of the radiative transition rate and is a core parameter for evaluating fluorescence intensity (i.e., quantum yield). A strong transition dipole moment implies a high radiative transition rate and strong fluorescence emission intensity. Simultaneously, the competition for non-radiative transition channels (such as internal conversion and intersystem crossing) needs to be evaluated. This can be indirectly inferred by analyzing the band gap between different electronic states; a larger band gap can suppress non-radiative transitions, thus favoring fluorescence emission. The fluorescence quantum yield of the fluorescent material can be theoretically estimated by combining the ratio of the radiative to the non-radiative transition rates. Finally, the suitability for fluorescent labeling is determined based on the identified luminescent properties (including excitation wavelength, emission wavelength, Stokes shift, fluorescence intensity, and quantum yield); materials used for fluorescent labeling must meet the following quantification threshold conditions:

[0131] The calculated fluorescence quantum yield must be no less than 0.8 to ensure a sufficiently bright signal; the calculated excitation wavelength must be strictly within the visible light range of 400 nm to 700 nm to match the light source of conventional optical instruments, while the calculated emission wavelength should also be within the effective response range of the detector of 400 nm to 800 nm; the calculated Stokes shift must be greater than 50 nm to ensure that the excitation light and emission light can be effectively separated.

[0132] If the calculated luminescence characteristic parameters simultaneously meet all the above threshold conditions, the target material can be determined to be suitable for fluorescent labeling; otherwise, if any condition is not met, the target material can be determined to be unsuitable for fluorescent labeling.

[0133] 2) When the target material is a photocatalyst, its photocatalytic activity is determined based on the energy level distribution of its molecules; based on this activity, it is determined whether the target material can be used for visible light-driven chemical reactions. Specifically:

[0134] First, based on the energy level distribution of the target material molecules accurately calculated using the VQE algorithm, the focus is on analyzing the energy difference between its highest occupied molecular orbital (HOMO) level and its lowest unoccupied molecular orbital (LUMO) level, i.e., the band gap. This band gap energy must be less than the maximum energy of a visible light photon; this is a prerequisite for determining whether the material can be excited by visible light to generate electron-hole pairs, and is the foundation for its visible light photocatalytic activity. Determining photocatalytic activity further relies on comparing the aforementioned molecular orbital energy level positions with the energy level benchmark of the standard redox potential. Specifically, the material's conduction band or LUMO level must be more negative than the potential of the target reduction reaction to ensure sufficient reduction driving force for photogenerated electrons; simultaneously, its valence band or HOMO level must be more positive than the potential of the target oxidation reaction to ensure sufficient oxidation driving force for photogenerated holes. Furthermore, the recombination probability of photogenerated carriers (electrons and holes) needs to be indirectly evaluated from the energy level structure. A well-separated energy level distribution facilitates the effective separation and migration of carriers, thereby improving photocatalytic efficiency. By considering the band gap energy, the matching degree between energy level positions and redox potentials, and the potential carrier separation efficiency, the photocatalytic activity of the target material can be theoretically determined. Finally, the determined photocatalytic activity is used to determine whether it is suitable for visible light-driven chemical reactions.

[0135] If the calculated bandgap value of the target material is within the visible light absorption range of 1.6 eV to 3.2 eV, and its LUMO energy level is below -4.44 eV (relative to the vacuum energy level, to meet the requirements) (Reduction potential requirement), while its HOMO energy level is higher than -5.67 eV (relative to the vacuum energy level, to meet the requirement). If the oxidation potential requirement is met, the photocatalyst can be determined to be suitable for visible light-driven chemical reactions (such as photocatalytic water splitting to produce hydrogen, photocatalytic degradation of pollutants, etc.); conversely, if any of the above threshold conditions are not met, the photocatalyst can be determined to be unsuitable for visible light-driven chemical reactions.

[0136] The target material's molecules are hydrogen chain molecules. For example, the invention will be further described below:

[0137] hydrogen chain molecules The proposed UCCSD includes 26 excitation operators, 18 of which are double excitation operators:

[0138]

[0139] hydrogen chain molecules The Hamiltonian in its second quantized form can be obtained through development packages such as OpenFermion.

[0140] To compute the double-excitation operator The amount of energy change that can be caused For example:

[0141] From hydrogen chain molecules Obtaining the Hamiltonian in its second quantized form with a given double-excitation operator The four related terms constitute the Hamiltonian of the excitation operator. :

[0142]

[0143] Then, the Hamiltonian associated with the excitation operator is compressed in the subspace, reducing its index from... Mapped to We obtain the Hamiltonian associated with the subspace excitation operator:

[0144]

[0145] Compressing the Hartree-Fock state in a subspace reduces the number of spin orbitals from It becomes 4, where the two lowest spin orbitals are occupied by electrons, forming the subspace Hartree-Fock state.

[0146] Molecular-related Hamiltonian based on subspace Bi-excitation operator By running the VQE algorithm on a classical computer with Hartree-Fock states, the final VQE energy of the target material's molecules is obtained and compared with the energy of the Hartree-Fock states. The absolute value of the difference is then obtained. .

[0147] Similarly, perform a similar operation on all the firing operators in the UCCSD firing operator pool to obtain all of them. According to the corresponding Filter out those with energy changes greater than a preset energy change threshold. The key dual-excitation operators are used to form the final UCCSD hypothesis. Based on the final UCCSD hypothesis, a quantum circuit is constructed; based on the quantum circuit, and using the VQE algorithm, the hydrogen chain molecule is determined. Based on the energy level distribution of the target material's molecules, and using Alling's formula, the energy level distribution of the hydrogen chain molecules is determined. The reactivity of the reaction.

[0148] In the above embodiments, although the steps are numbered S1, S2, etc., they are only specific embodiments given by the present invention. Those skilled in the art can adjust the execution order of S1, S2, etc. according to the actual situation, which is also within the protection scope of the present invention. It can be understood that in some embodiments, some or all of the above embodiments may be included.

[0149] like Figure 2 As shown, an embodiment of the present invention provides a quantum computing-based system for determining the reactivity of material molecules, comprising a generation module 201, an energy change calculation module 202, a screening module 203, a first construction module 204, a second construction module 205, and a determination module 206.

[0150] The generation module 201 is used to: generate the UCCSD model of the target material's molecules, wherein the UCCSD model includes multiple dual-excitation operators;

[0151] The energy change calculation module 202 is used to: calculate the energy change of the Hartree-Fock state of the target material molecules caused by each dual excitation operator;

[0152] The filtering module 203 is used to: filter out dual-excitation operators whose energy change is greater than a preset energy change threshold as key dual-excitation operators;

[0153] The first building module 204 is used to: construct the final UCCSD model of the target material's molecules using all key dual-excitation operators;

[0154] The second building module 205 is used to: construct quantum circuits based on the final UCCSD design;

[0155] The determination module 206 is used to: determine the molecular reactivity of the target material based on quantum circuits.

[0156] Optionally, in the above technical solution, the energy change calculation module 202 is specifically used for:

[0157] Construct the Hamiltonian of the second quantized form of the molecules of the target material;

[0158] Four sub-terms associated with any two-excitation operator are extracted from the Hamiltonian of the second-quantized form to form the excitation operator-related Hamiltonian corresponding to the two-excitation operator. The subspace formed by the spin orbitals in the excitation operator-related Hamiltonian is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. The subspace formed by the original spin orbitals of the two-excitation operator is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. The absolute value of the energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the two-excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each two-excitation operator is calculated.

[0159] Optionally, in the above technical solution, the determining module 206 includes an energy level distribution determining module and a reaction activity determining module;

[0160] The energy level distribution determination module is used to: determine the energy level distribution of molecules in a target material based on quantum circuits;

[0161] The reactivity determination module is used to determine the reactivity of the target material molecules based on the energy level distribution of the target material molecules.

[0162] Optionally, in the above technical solution, the energy level distribution determination module is specifically used to: determine the energy level distribution of the target material's molecules based on quantum circuits and using the VQE algorithm.

[0163] Optionally, in the above technical solution, the reactivity determination module is specifically used to: determine the reactivity of the target material molecules based on the energy level distribution of the target material molecules and using the Alling formula.

[0164] Optionally, the above technical solution also includes an application module, which is used for:

[0165] When the target material is a fluorescent material, the luminescence properties of the target material are determined based on the energy level distribution of the molecules of the target material, and the target material is then used for fluorescent labeling based on the luminescence properties.

[0166] When the target material is a photocatalyst, the photocatalytic activity of the target material is determined based on the energy level distribution of its molecules; and based on the photocatalytic activity of the target material, it is determined whether the target material can be used for visible light-driven chemical reactions.

[0167] It should be noted that the beneficial effects of the quantum computing-based material molecule reactivity determination system 200 provided in the above embodiments are the same as those of the quantum computing-based material molecule reactivity determination method described above, and will not be repeated here. Furthermore, the system provided in the above embodiments is only illustrated by the division of the above functional modules. In practical applications, the above functions can be assigned to different functional modules as needed, that is, the system can be divided into different functional modules according to the actual situation to complete all or part of the functions described above. In addition, the system and method embodiments provided in the above embodiments belong to the same concept, and their specific implementation process is detailed in the method embodiments, and will not be repeated here.

[0168] The quantum computing-based system for determining the reactivity of material molecules of the present invention can be a computer program (including program code) running on a computer device. For example, the quantum computing-based system for determining the reactivity of material molecules of the present invention is an application software that can be used to execute the corresponding steps in the quantum computing-based method for determining the reactivity of material molecules of the present invention.

[0169] In some embodiments, the quantum computing-based system for determining the reactivity of material molecules of the present invention can be implemented using a combination of hardware and software. As an example, the quantum computing-based system for determining the reactivity of material molecules of the present invention can be a processor in the form of a hardware decoding processor, which is programmed to execute the quantum computing-based method for determining the reactivity of material molecules of the present invention. For example, the processor in the form of a hardware decoding processor can be one or more application-specific integrated circuits (ASICs), DSPs, programmable logic devices (PLDs), complex programmable logic devices (CPLDs), field-programmable gate arrays (FPGAs), or other electronic components.

[0170] The modules described in the embodiments of this invention can be implemented in software or hardware. The names of the modules are not, in some cases, limiting the scope of the module itself.

[0171] An electronic device according to an embodiment of the present invention includes a memory, a processor, and a computer program stored in the memory and executable on the processor. When the processor executes the computer program, it implements any of the above-mentioned methods for determining the reactivity of material molecules based on quantum computing. That is, an electronic device according to an embodiment of the present invention may include, but is not limited to: a processor and a memory; the memory is used to store the computer program; the processor is used to execute the method for determining the reactivity of material molecules based on quantum computing as shown in any embodiment of the present invention by calling the computer program.

[0172] In one alternative embodiment, an electronic device is provided, such as Figure 3 As shown, Figure 3 The illustrated electronic device 4000 includes a processor 4001 and a memory 4003. The processor 4001 and the memory 4003 are connected, for example, via a bus 4002. Optionally, the electronic device 4000 may further include a transceiver 4004, which can be used for data interaction between the electronic device and other electronic devices, such as sending and / or receiving data. It should be noted that in practical applications, the transceiver 4004 is not limited to one type, and the structure of the electronic device 4000 does not constitute a limitation on the embodiments of the present invention.

[0173] Processor 4001 may be a CPU (Central Processing Unit), a general-purpose processor, a DSP (Digital Signal Processor), an ASIC (Application Specific Integrated Circuit), an FPGA (Field Programmable Gate Array), or other programmable logic devices, transistor logic devices, hardware components, or any combination thereof. It can implement or execute the various exemplary logic blocks, modules, and circuits described in conjunction with the disclosure of this invention. Processor 4001 may also be a combination that implements computational functions, such as including one or more microprocessor combinations, a combination of a DSP and a microprocessor, etc.

[0174] Bus 4002 may include a path for transmitting information between the aforementioned components. Bus 4002 may be a PCI (Peripheral Component Interconnect) bus or an EISA (Extended Industry Standard Architecture) bus, etc. Bus 4002 can be divided into address bus, data bus, control bus, etc. For ease of representation, Figure 3 The bus 4002 is represented by only one thick line, but this does not mean that there is only one bus or one type of bus.

[0175] The memory 4003 may be ROM (Read Only Memory) or other types of static storage devices capable of storing static information and instructions, RAM (Random Access Memory) or other types of dynamic storage devices capable of storing information and instructions, or EEPROM (Electrically Erasable Programmable Read Only Memory), CD-ROM (Compact Disc Read Only Memory) or other optical disc storage, optical disc storage (including compressed optical discs, laser discs, optical discs, digital universal optical discs, Blu-ray discs, etc.), magnetic disk storage media or other magnetic storage devices, or any other medium capable of carrying or storing desired program code in the form of instructions or data structures and accessible by a computer, but not limited thereto.

[0176] The memory 4003 stores application code (computer program) for executing the present invention, and its execution is controlled by the processor 4001. The processor 4001 executes the application code stored in the memory 4003 to implement the content shown in the foregoing method embodiments.

[0177] Among them, electronic devices can also be terminal devices, which can be any device that can install applications, including at least one of smartphones, tablets, laptops, desktop computers, smart speakers, smartwatches, smart TVs, and smart in-vehicle devices.

[0178] It should be noted that, Figure 3 The electronic device shown is merely an example and should not be construed as limiting the functionality and scope of use of the embodiments of the present invention.

[0179] An embodiment of the present invention provides a computer-readable storage medium storing a computer program, which, when executed by a processor, implements any of the above-mentioned methods for determining the reactivity of material molecules based on quantum computing.

[0180] Alternatively, the computer-readable storage medium may be a read-only memory (ROM), a random access memory (RAM), a compact disc read-only memory (CD-ROM), magnetic tape, a floppy disk, and an optical data storage device, etc.

[0181] In an exemplary embodiment, a computer program product or computer program is also provided, comprising computer instructions stored in a computer-readable storage medium. A processor of an electronic device reads the computer instructions from the computer-readable storage medium and executes the computer instructions, causing the electronic device to perform any of the aforementioned methods for determining the reactivity of material molecules based on quantum computing.

[0182] Computer program code for performing the operations of this invention can be written in one or more programming languages ​​or a combination thereof, including object-oriented programming languages ​​such as Java, Smalltalk, and C++, and conventional procedural programming languages ​​such as C or similar languages. The program code can be executed entirely on the user's computer, partially on the user's computer, as a standalone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving remote computers, the remote computer can be connected to the user's computer via any type of network—including a local area network (LAN) or a wide area network (WAN)—or can be connected to an external computer (e.g., via the Internet using an Internet service provider).

[0183] It should be understood that the flowcharts and block diagrams in the accompanying drawings illustrate the architecture, functionality, and operation of possible implementations of methods and computer program products according to various embodiments of the present invention. In this regard, each block in a flowchart or block diagram may represent a module, segment, or portion of code containing one or more executable instructions for implementing the specified logical function. It should also be noted that in some alternative implementations, the functions indicated in the blocks may occur in a different order than those indicated in the drawings. For example, two consecutively indicated blocks may actually be executed substantially in parallel, and they may sometimes be executed in reverse order, depending on the functions involved. It should also be noted that each block in the block diagrams and / or flowcharts, and combinations of blocks in the block diagrams and / or flowcharts, may be implemented using a dedicated hardware-based system that performs the specified function or operation, or using a combination of dedicated hardware and computer instructions.

[0184] The computer-readable storage medium provided in this invention can be, but is not limited to, an electrical, magnetic, optical, electromagnetic, infrared, or semiconductor system, apparatus, or device, or any combination thereof. More specific examples of a computer-readable storage medium may include, but are not limited to: an electrical connection having one or more wires, a portable computer disk, a hard disk, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EEPROM or flash memory), optical fiber, portable compact disk read-only memory (CD-ROM), optical storage device, magnetic storage device, or any suitable combination thereof. In this invention, a computer-readable storage medium can be any tangible medium containing or storing a program that can be used by or in conjunction with an instruction execution system, apparatus, or device.

[0185] The aforementioned computer-readable storage medium carries one or more programs, which, when executed by the electronic device, cause the electronic device to perform the method shown in the above embodiments.

[0186] The above description is merely a preferred embodiment of the present invention and an explanation of the technical principles employed. Those skilled in the art should understand that the scope of disclosure in this invention is not limited to technical solutions formed by specific combinations of the above-described technical features, but should also cover other technical solutions formed by arbitrary combinations of the above-described technical features or their equivalents without departing from the above-disclosed concept. For example, technical solutions formed by substituting the above features with (but not limited to) technical features with similar functions disclosed in this invention.

[0187] It should be noted that the terms "first," "second," etc., used in the specification and claims of this application are used to distinguish similar objects and represent a limitation on a specific order or sequence. Where appropriate, the order of use for similar objects can be interchanged so that the embodiments of this application described herein can be implemented in an order other than that shown or described.

[0188] Those skilled in the art will recognize that this invention can be implemented as a system, method, or computer program product. Therefore, this invention can be specifically implemented in the following forms: it can be entirely hardware, entirely software (including firmware, resident software, microcode, etc.), or a combination of hardware and software, generally referred to herein as a "circuit," "module," or "system." Furthermore, in some embodiments, this invention can also be implemented as a computer program product contained in one or more computer-readable media, which includes computer-readable program code.

[0189] Although embodiments of the present invention have been shown and described above, it is understood that the above embodiments are exemplary and should not be construed as limiting the present invention. Those skilled in the art can make changes, modifications, substitutions and variations to the above embodiments within the scope of the present invention.

Claims

1. A method for determining reactivity of a material molecule based on quantum computation, characterized by, include: The UCCSD scheme for generating molecules of the target material includes multiple biexcitation operators; Calculate the energy change of the Hartree-Fock state of the target material molecules caused by each double excitation operator; Double-excitation operators whose energy change is greater than a preset energy change threshold are selected as key double-excitation operators. The final UCCSD hypothesis of the target material's molecules is constructed using all key dual-excitation operators; Based on the proposed final UCCSD, a quantum circuit is constructed. Based on the quantum circuit, the reactivity of the target material molecules is determined.

2. The method for determining the reactivity of material molecules based on quantum computing according to claim 1, characterized in that, Calculate the energy change caused by each biexcitation operator, including: Construct the Hamiltonian of the second quantized form of the molecules of the target material; Four sub-terms associated with any two-excitation operator are extracted from the Hamiltonian of the second-quantized form to form the excitation operator-related Hamiltonian corresponding to the two-excitation operator. The subspace formed by the spin orbitals in the excitation operator-related Hamiltonian is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. The subspace formed by the original spin orbitals of the two-excitation operator is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. The absolute value of the energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the two-excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each two-excitation operator is calculated.

3. The method for determining the reactivity of material molecules based on quantum computing according to claim 1, characterized in that, Based on the quantum circuit, the reactivity of the target material molecules is determined, including: Based on the quantum circuit, the energy level distribution of the molecules of the target material is determined; The reactivity of the target material molecules is determined based on the energy level distribution of the target material molecules.

4. The method for determining the reactivity of material molecules based on quantum computing according to claim 3, characterized in that, Based on the quantum circuit, the energy level distribution of the molecules of the target material is determined, including: Based on the quantum circuit and using the VQE algorithm, the energy level distribution of the molecules of the target material is determined.

5. The method for determining the reactivity of material molecules based on quantum computing according to claim 3, characterized in that, Based on the energy level distribution of the molecules of the target material, the reactivity of the molecules is determined, including: The reactivity of the target material molecules is determined based on the energy level distribution of the molecules and using the Alling equation.

6. A method for determining the reactivity of material molecules based on quantum computing according to any one of claims 3 to 5, characterized in that, Also includes: When the target material is a fluorescent material, the luminescence characteristics of the target material are determined based on the energy level distribution of the molecules of the target material, and whether the target material is to be used for fluorescent labeling is determined based on the luminescence characteristics of the target material. When the target material is a photocatalyst, the photocatalytic activity of the target material is determined based on the energy level distribution of its molecules; and the target material is then used to determine whether it is suitable for visible light-driven chemical reactions based on its photocatalytic activity.

7. A system for determining the reactivity of material molecules based on quantum computing, characterized in that, It includes a generation module, an energy change calculation module, a screening module, a first construction module, a second construction module, and a determination module; The generation module is used to: generate a UCCSD model of the molecules of the target material, wherein the UCCSD model includes multiple dual-excitation operators; The energy change calculation module is used to: calculate the energy change of the Hartree-Fock state of the target material molecules caused by each dual excitation operator; The filtering module is used to: filter out dual-excitation operators whose energy change is greater than a preset energy change threshold as key dual-excitation operators; The first building module is used to: construct the final UCCSD model of the target material's molecules using all key dual excitation operators; The second building module is used to: construct quantum circuits based on the final UCCSD design; The determining module is used to: determine the reactivity of the molecules of the target material based on the quantum circuit.

8. The system for determining the reactivity of material molecules based on quantum computing according to claim 7, characterized in that, The energy change calculation module is specifically used for: Construct the Hamiltonian of the second quantized form of the molecules of the target material; Four sub-terms associated with any two-excitation operator are extracted from the Hamiltonian of the second-quantized form to form the excitation operator-related Hamiltonian corresponding to the two-excitation operator. The subspace formed by the spin orbitals in the excitation operator-related Hamiltonian is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator-related Hamiltonian. The subspace formed by the original spin orbitals of the two-excitation operator is mapped to a subspace formed by four spin orbitals to obtain the subspace excitation operator. Based on the subspace excitation operator-related Hamiltonian, the subspace excitation operator, and the subspace Hartree-Fock state, the VQE algorithm is run on a classical computer to calculate the difference between the VQE final state energy of the target material molecule and the energy of the subspace Hartree-Fock state. The absolute value of the energy difference is taken as the energy change of the Hartree-Fock state of the target material molecule caused by the two-excitation operator, until the energy change of the Hartree-Fock state of the target material molecule caused by each two-excitation operator is calculated.

9. An electronic device, characterized in that, The method includes a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the method for determining the reactivity of material molecules based on quantum computing as described in any one of claims 1 to 6.

10. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores a computer program that, when executed by a processor, implements the method for determining the reactivity of material molecules based on quantum computing as described in any one of claims 1 to 6.

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