Method for analyzing performance of lithium cobalt oxide as positive electrode material of lithium battery and related equipment

Abstract

The application is suitable for the technical field of lithium battery positive material, and provides a lithium battery positive material lithium cobalt oxide performance analysis method and related equipment, wherein the method comprises: obtaining each target distance of the lithium battery positive material in the charging process, the target distance being the distance between the lithium cobalt oxide molecules and lithium ions in the lithium battery positive material; determining the target ground state energy corresponding to the target distance based on the active space approximation method, the density functional theory and the quantum circuit technology; generating a distance and ground state energy relationship graph according to each target distance and each target ground state energy to obtain a target relationship graph. Through the active space approximation method and the density functional theory, the quantum computing resources required in the calculation process are reduced, so that larger chemical molecules can be calculated under the existing quantum computing resources, and through the generation of the distance and ground state energy relationship graph, the lithium battery positive material lithium cobalt oxide performance analysis is accurately realized.

Description

Technical Field

[0001] This application belongs to the field of lithium battery cathode material technology, and in particular relates to a method and related equipment for analyzing the performance of lithium cobalt oxide in lithium battery cathode materials. Background Technology

[0002] The calculation of the ground-state energy of molecules plays a crucial role in understanding molecular properties, predicting chemical reactions, and materials design, and has received widespread attention in academia and industry in recent years. Initially, the ground-state energy of molecules was used to assess their structural stability and predict and study their chemical reactivity and reaction kinetics. Secondly, there is a certain correlation between the ground-state energy of molecules and their physical properties; for example, the distribution of electron clouds and intermolecular interactions can affect the optical, electronic, and magnetic properties of molecules. By calculating the ground-state energy of molecules, we can predict and interpret their spectral characteristics, electrical conductivity, magnetic properties, and other physical properties. Therefore, for materials science, the calculation of the ground-state energy of molecules is essential for the design and development of materials. By calculating different structures and combinations, we can predict the band structure, electronic density of states, phonon spectrum, and other properties of materials, thereby guiding the synthesis and optimization processes. In summary, the calculation of the ground-state energy of molecules is of great significance in the fields of chemistry and materials science. By calculating the ground-state energy of molecules, we can gain a deeper understanding of molecular properties and provide guidance and new ideas for experimental research and engineering applications.

[0003] Quantum computing has potential and advantages in calculating the ground state energy of molecules: First, traditional classical computing methods are limited by computational complexity and approximation methods when dealing with complex molecular systems, while quantum computing has higher precision and accuracy, providing more accurate ground state energy calculation results; Second, quantum computing can process multiple qubits simultaneously, possessing parallel computing capabilities, which makes it more advantageous when dealing with large molecular systems and can accelerate computation speed; Third, the potential advantage of quantum computing lies in its exponential growth capability. As the number of qubits increases, quantum computing can handle more complex molecular systems and achieve exponential speedup under certain specific conditions.

[0004] It is worth noting that quantum computing is still in its early stages of development and faces numerous technical challenges and limitations. On the one hand, the scale of available quantum computing devices is limited; on the other hand, quantum algorithms still need optimization and improvement. Calculations on large molecular systems remain difficult, and accurate calculations are not possible. Consequently, accurate performance analysis of lithium cobalt oxide, a cathode material for lithium-ion batteries, cannot be performed. This hinders the development of a basis for optimizing battery design and material ratios to improve battery capacity, and also prevents the prediction and control of battery safety performance to enhance reliability and safety. Summary of the Invention

[0005] This application provides a method and related equipment for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries. This method can solve the technical problem that existing technologies face difficulties in accurately analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, due to the limited scale of available quantum computing equipment and the need for further optimization and improvement of quantum algorithms, which makes it difficult to perform calculations on large molecular systems.

[0006] In a first aspect, embodiments of this application provide a method for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, including:

[0007] The target distances of the lithium battery cathode material during the charging process are obtained, wherein the target distance is the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material;

[0008] Based on the active space approximation method, density functional theory and quantum circuit technology, the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance is determined.

[0009] Based on the distances to each target and the relationship between the distance generated by the ground state energy of each target and the ground state energy, a target relationship diagram is obtained.

[0010] In one possible implementation of the first aspect, the analysis end acquires various target distances of the lithium battery cathode material during the charging process via a data acquisition end. These target distances are the distances between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material. The analysis end determines the target ground state energy of the lithium cobalt oxide molecules corresponding to each target distance based on the active space approximation method, density functional theory, and quantum circuit technology. A target relationship diagram is obtained based on each target distance and the relationship diagram between the distance generated by each target ground state energy and the ground state energy. The analysis end sends the target relationship diagram to the application server. The target ground state energy corresponding to each target distance of the lithium battery cathode material during the charging process is determined using the active space approximation method, density functional theory, and quantum circuit technology. The target relationship diagram is obtained based on each target distance and the relationship diagram between the distance generated by each target ground state energy and the ground state energy. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus enabling the calculation of larger chemical molecules with existing quantum computing resources. This allows for the determination of the target ground state energy of lithium cobalt oxide molecules in lithium battery cathode materials. Furthermore, by generating a distance-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in lithium battery cathode materials is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, as well as for predicting and controlling battery safety performance to improve battery reliability and safety.

[0011] Secondly, embodiments of this application provide a performance analysis device for lithium cobalt oxide, a cathode material for lithium batteries, comprising:

[0012] The distance acquisition module is used to acquire various target distances of the lithium battery cathode material during the charging process. The target distance is the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material.

[0013] The target ground state energy determination module is used to determine the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance based on the active space approximation method, density functional theory and quantum circuit technology.

[0014] The target relationship diagram determination module is used to obtain the target relationship diagram based on the distances to each target and the relationship diagram between the distance generated by the ground state energy of each target and the ground state energy.

[0015] Thirdly, embodiments of this application provide an electronic device, including: 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 described in any one of the first aspects above.

[0016] Fourthly, embodiments of this application provide a computer-readable storage medium storing a computer program that, when executed by a processor, implements the method described in any one of the first aspects above.

[0017] Fifthly, embodiments of this application provide a computer program product that, when run on an electronic device, causes the electronic device to execute the lithium cobalt oxide performance analysis method for lithium battery cathode materials as described in any of the first aspects above.

[0018] It is understood that the beneficial effects of the second to fifth aspects mentioned above can be found in the relevant descriptions in the first aspect mentioned above, and will not be repeated here.

[0019] The beneficial effects of the embodiments in this application compared with the prior art are:

[0020] This application determines the target ground state energy corresponding to each target distance in the charging process of lithium-ion battery cathode materials by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a distance-to-ground state energy relationship diagram is generated, resulting in a target relationship diagram. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thereby enabling the calculation of larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in lithium-ion battery cathode materials. Furthermore, by generating the distance-to-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in lithium-ion battery cathode materials is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, and also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety. Attached Figure Description

[0021] To more clearly illustrate the technical solutions in the embodiments of this application, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0022] Figure 1 This is a schematic diagram of an application scenario provided by an embodiment of this application;

[0023] Figure 2 This is a schematic flowchart of a method for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, according to an embodiment of this application.

[0024] Figure 3 This is a flowchart illustrating the performance analysis method for lithium cobalt oxide, a cathode material for lithium batteries, provided in another embodiment of this application.

[0025] Figure 4 This is a schematic diagram of the structure of the lithium cobalt oxide performance analysis device for lithium battery cathode materials provided in the embodiments of this application;

[0026] Figure 5 This is a schematic diagram of the structure of a lithium cobalt oxide performance analysis device for lithium battery cathode materials provided in another embodiment of this application;

[0027] Figure 6 This is a schematic diagram of the structure of the electronic device provided in the embodiments of this application. Detailed Implementation

[0028] In the following description, specific details such as particular system architectures and techniques are set forth for illustrative purposes and not for limitation, in order to provide a thorough understanding of the embodiments of this application. However, those skilled in the art will understand that this application may also be implemented in other embodiments without these specific details. In other instances, detailed descriptions of well-known systems, apparatuses, circuits, and methods have been omitted so as not to obscure the description of this application with unnecessary detail.

[0029] It should be understood that, when used in this application specification and the appended claims, the term "comprising" indicates the presence of the described features, integrals, steps, operations, elements and / or components, but does not exclude the presence or addition of one or more other features, integrals, steps, operations, elements, components and / or a collection thereof.

[0030] It should also be understood that the term “and / or” as used in this application specification and the appended claims means any combination of one or more of the associated listed items and all possible combinations, and includes such combinations.

[0031] As used in this application specification and the appended claims, the term "if" may be interpreted, depending on the context, as "when," "once," "in response to determination," or "in response to detection." Similarly, the phrase "if determined" or "if detected [the described condition or event]" may be interpreted, depending on the context, as meaning "once determined," "in response to determination," "once detected [the described condition or event]," or "in response to detection [the described condition or event]."

[0032] Furthermore, in the description of this application and the appended claims, the terms "first," "second," "third," etc., are used only to distinguish descriptions and should not be construed as indicating or implying relative importance.

[0033] References to "one embodiment" or "some embodiments" as described in this specification mean that one or more embodiments of this application include a specific feature, structure, or characteristic described in connection with that embodiment. Therefore, the phrases "in one embodiment," "in some embodiments," "in other embodiments," "in still other embodiments," etc., appearing in different parts of this specification do not necessarily refer to the same embodiment, but rather mean "one or more, but not all, embodiments," unless otherwise specifically emphasized. The terms "comprising," "including," "having," and variations thereof mean "including but not limited to," unless otherwise specifically emphasized.

[0034] The lithium cobalt oxide performance analysis method for lithium battery cathode materials provided in this application can be applied to, for example... Figure 1In the application environment, the application environment includes: data acquisition terminal ( Figure 1 The system includes terminals 101, 102, and 103, analysis terminal 104, and application server 105. The data acquisition terminal is connected to the analysis terminal 104, and the analysis terminal 104 is connected to the application server 105 via LTE or DSL. Figure 1 The 101 in the text refers to a mobile phone. Figure 1 The number 102 in the text refers to a laptop computer. Figure 1 The 103 in the text refers to a desktop computer. LTE stands for Long Term Evolution. DSL stands for Digital Subscriber Line, which refers to a combination of transmission technologies that use telephone lines as the transmission medium.

[0035] In one optional implementation, the analysis terminal 104 acquires various target distances of the lithium battery cathode material during the charging process via a data acquisition terminal. These target distances are the distances between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material. The analysis terminal 104 determines the target ground state energy of the lithium cobalt oxide molecules corresponding to each target distance based on the active space approximation method, density functional theory, and quantum circuit technology. A target relationship diagram is obtained based on each target distance and the relationship between the target ground state energy generation distance and the ground state energy. The analysis terminal 104 sends the target relationship diagram to the application server 105. The target ground state energy corresponding to each target distance of the lithium battery cathode material during the charging process is determined using the active space approximation method, density functional theory, and quantum circuit technology. A target relationship diagram is obtained based on each target distance and the relationship between the target ground state energy generation distance and the ground state energy. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus enabling the calculation of larger chemical molecules with existing quantum computing resources. This allows for the determination of the target ground state energy of lithium cobalt oxide molecules in lithium battery cathode materials. Furthermore, by generating a distance-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in lithium battery cathode materials is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, as well as for predicting and controlling battery safety performance to improve battery reliability and safety.

[0036] In one optional implementation, the analysis terminal 104 is used to acquire various target distances of the lithium battery cathode material during the charging process. These target distances are the distances between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material. Based on the active space approximation method, density functional theory, and quantum circuit technology, the target ground state energy of the lithium cobalt oxide molecule corresponding to each target distance is determined. A target relationship diagram is obtained based on each target distance and the relationship between the distance and ground state energy. The analysis terminal 104 then sends the target relationship diagram to the application server 105.

[0037] Application server 105 is used to optimize battery design and material ratio based on target relationship graph to improve battery capacity, and predict and control battery safety performance to improve battery reliability and safety.

[0038] The data acquisition device can be, but is not limited to, various personal computers, laptops, smartphones, tablets, and portable wearable devices.

[0039] The analysis terminal 104 can also be implemented using a standalone server or a server cluster consisting of multiple servers.

[0040] The application server 105 can be, but is not limited to, various personal computers, laptops, smartphones, tablets, and portable wearable devices. The application server 105 can also be implemented using a standalone server or a server cluster consisting of multiple servers.

[0041] It is understandable that the device corresponding to the analysis terminal 104 is considered an electronic device, which can be a computer device.

[0042] Lithium cobalt oxide (LiCoO2) is a commonly used cathode material for lithium-ion batteries. Its crystal structure is a high-temperature phase HT-Li-CoO2, belonging to the α-NaFeO2 hexagonal crystal system. It consists of a layered structure, where each layer is composed of alternating oxygen (O) and cobalt (Co) atoms. Lithium ions (Li+) are inserted between these layers to form the structure. This layered structure facilitates the insertion and extraction of lithium ions during charge and discharge. Lithium cobalt oxide batteries possess relatively high energy density, good cycle stability, and are simple and convenient to synthesize, and are currently widely used in portable electronic devices and electric vehicles. However, lithium cobalt oxide has relatively low ionic conductivity, especially at low temperatures. Therefore, the performance of lithium cobalt oxide batteries may be affected at low temperatures. We further observe the energy changes during the lithium ion (Li+) insertion and extraction process by calculating the ground-state energy of lithium cobalt oxide molecules, providing reliable theoretical support for the synthesis of lithium cobalt oxide battery cathode materials.

[0043] The present invention will now be described in detail through specific embodiments.

[0044] Figure 2 A schematic flowchart of the lithium cobalt oxide performance analysis method for lithium battery cathode materials provided in this application is shown. This is an example and not a limitation, and the method can be applied to the above-mentioned electronic devices.

[0045] S101: Obtain various target distances of the lithium battery cathode material during the charging process, wherein the target distance is the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material;

[0046] Specifically, it can obtain the target distances of the lithium battery cathode material during the charging process input by the user, or obtain the target distances of the lithium battery cathode material during the charging process from the preset storage space, or obtain the target distances of the lithium battery cathode material during the charging process from third-party applications, or obtain the target distances of the lithium battery cathode material during the charging process from distance acquisition tools.

[0047] Lithium-ion battery cathode material is the cathode material for lithium cobalt oxide batteries.

[0048] In the experiment, the ground-state energy of the lithium cobalt oxide (LiCoO2) molecule changed with the position of the lithium ion (Li+). By varying the position of the lithium ion (Li+) (the input parameter), the change in the ground-state energy of the lithium cobalt oxide (LiCoO2) molecule during the charging process of a lithium cobalt oxide battery can be calculated. This change provides a basis for optimizing battery design and material ratios to improve battery capacity, as well as for predicting and controlling battery safety performance to improve battery reliability and safety.

[0049] During the charging process, the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material is obtained according to a preset rule, and the obtained distance is used as the target distance.

[0050] Optionally, the preset rules use a preset distance interval.

[0051] It is understandable that the target distance of the lithium battery cathode material gradually increases during charging and gradually decreases during discharging.

[0052] S102: Based on the active space approximation method, density functional theory and quantum circuit technology, determine the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance;

[0053] The Active Space Approximation method works as follows: it approximates the few lowest-energy molecular orbitals filled with electrons as Frozen orbitals and the few highest-energy molecular orbitals not filled with electrons as Unoccupied orbitals. Frozen and Unoccupied orbitals are collectively referred to as the Unactive Space. Electron creation and annihilation only occur in a few molecular orbitals in the Active Space. Therefore, the space in which quantum computation is performed using the VQE (Variational Quantum Eigensolver) method is called the Active Space.

[0054] Density functional theory (DFT) is a method for studying the electronic structure of multi-electron systems. It has wide applications in physics and chemistry, particularly in studying the properties of molecules and condensed matter physics. It is one of the most commonly used methods in computational materials science and computational chemistry.

[0055] Quantum circuit technology is the technology for constructing quantum circuits. A quantum circuit, or more classically termed a quantum network, is a circuit that operates on quantum information storage units (such as qubits) in an abstract concept. It consists of quantum information storage units, a timeline, and various logic gates; ultimately, quantum measurement is often required to retrieve the results.

[0056] Specifically, based on the active space approximation method and density functional theory, the Hamiltonian reduction of lithium cobalt oxide molecules in the charging state corresponding to the target distance is determined. Based on quantum circuit technology, a quantum circuit is constructed from the Hamiltonian reduction result of lithium cobalt oxide molecules. The ground state energy is determined based on the constructed quantum circuit, and this ground state energy is used as the target ground state energy of lithium cobalt oxide molecules in the charging state corresponding to the target distance.

[0057] S103: Based on the distances to each target and the relationship between the distance generated by the ground state energy of each target and the ground state energy, a target relationship diagram is obtained.

[0058] Specifically, based on using the target distance as the abscissa and the target ground state energy as the ordinate, a distance-ground state energy relationship diagram is generated according to each target distance and each target ground state energy. This generated distance-ground state energy relationship diagram is used as the target relationship diagram. The target relationship diagram is the result of the performance analysis of lithium cobalt oxide, a cathode material for lithium batteries.

[0059] This embodiment determines the target ground state energy corresponding to each target distance in the charging process of lithium-ion battery cathode material by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a distance-to-ground state energy relationship diagram is generated, resulting in a target relationship diagram. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus allowing for the calculation of larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in the lithium-ion battery cathode material. Furthermore, by generating the distance-to-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in the lithium-ion battery cathode material is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, and also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety.

[0060] This application utilizes density functional theory (DFT) to analyze and calculate the molecular structure of high-temperature lithium cobalt oxide (LiCoO2) molecules based on the Active Space Approximation (OSA) method, thereby reducing the quantum computing resources required in the calculation process, such as reducing the number of qubits and the depth of quantum gate circuits. This application mainly consists of three parts: the first step is to reduce the Hamiltonian of the lithium cobalt oxide (LiCoO2) molecule using the OSA method and DFT; the second step is to construct a UCCSD circuit based on the reduced Hamiltonian of the lithium cobalt oxide (LiCoO2) molecule; and the third step is to optimize the parameters of the UCCSD circuit, ultimately obtaining the ground state energy of the lithium cobalt oxide (LiCoO2) molecule with quantum chemical accuracy.

[0061] Please see Figure 3 In one embodiment, the step of determining the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance based on the active space approximation method, density functional theory, and quantum circuit technology includes:

[0062] S1021: Based on the active space approximation method and the density functional theory, the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target active space and the target distance is determined sequentially.

[0063] Specifically, firstly, the density functional theory is used to analyze the lithium cobalt oxide molecule (which has a layered structure) in the charging state corresponding to the target distance. Based on the active space approximation method, the target active space of the lithium cobalt oxide molecule in the charging state corresponding to the target distance is determined according to the analyzed data. Then, the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance is determined according to the target active space.

[0064] S1022: Based on the quantum circuit technology, construct the UCCSD circuit and the measurement function corresponding to the UCCSD circuit according to the target active space and the reduced Hamiltonian;

[0065] UCCSD is a commonly used quantum chemistry method that constructs the wavefunction of the Hamiltonian using different single-particle and two-particle operators to solve for the ground-state energy of a molecular system. However, because UCCSD requires the computation of a large number of coupling clusters, significant errors can occur when generating the initial circuitry. These errors may stem from factors such as the truncation series, convergence threshold, or the selection of other computational parameters. To reduce these errors, computational accuracy can be improved by optimizing the initial circuitry and adjusting the computational parameters.

[0066] Specifically, based on the quantum circuit technology, a UCCSD circuit is constructed according to the target active space, and the measurement function corresponding to the UCCSD circuit is constructed using the reduced Hamiltonian.

[0067] S1023: Based on the measurement function, optimize the UCCSD line to obtain the target ground state energy corresponding to the target distance.

[0068] The measurement function E=<ψ| trial H A |ψ> trial ≥<ψ|H A |ψ>, where |ψ> is H A The eigenvector corresponding to the smallest eigenvalue. The goal of line optimization is to obtain the experimental state |ψ> that is as close as possible to |ψ>. trial The method for optimizing the circuit is to try various experimental states that minimize the measurement result corresponding to the UCCSD circuit. This set of experimental states is the quantum state closest to |ψ>, and the corresponding measurement result is the predicted value of the ground state energy of the lithium cobalt oxide (LiCoO2) molecule. When selecting experimental states, the UCCSD circuit is adjusted... Parameters in To obtain different experimental states Initial settings for all parameters All values ​​are 0. The gradient descent method is used to obtain the minimized measurement result, and the minimized measurement result is used as the target ground state energy corresponding to the target distance.

[0069] It is understandable that steps S1021 to S1023 are executed once for each target distance.

[0070] This embodiment determines the target ground state energy corresponding to each target distance in the charging process of lithium battery cathode material by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a target relationship diagram is obtained. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thereby calculating larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in the lithium battery cathode material. This provides a basis for generating the distance-to-ground state energy relationship diagram, and further provides a basis for optimizing battery design and material ratio to improve battery capacity. It also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety.

[0071] The chemical structure of lithium cobalt oxide (LiCoO2) contains 27 molecular orbitals, 54 self-selected molecular orbitals, and 46 electrons, making it a relatively large molecule. Direct quantum computing using the VQE method requires 54 qubits, placing high demands on the number of qubits and the depth of quantum circuits, making computation difficult. This application employs the Active Space Approximation method to reduce the scheduling and usage of qubits, significantly shortening the quantum computing time while obtaining high-quality computational results.

[0072] In one embodiment, the step of determining the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target active space and the target distance sequentially based on the active space approximation method and the density functional theory includes:

[0073] S10211: Based on the density functional theory and the preset convergent magnetic moment, the molecular structure of the lithium cobalt oxide molecule corresponding to the target distance is analyzed and calculated to obtain the analysis results;

[0074] Specifically, based on the Active Space Approximation method, density functional theory is used to analyze and calculate the lithium cobalt oxide molecule (which has a layered structure) in the charging state corresponding to the target distance, with a preset convergence magnetic moment of 1.

[0075] Optionally, the VASP (Vienna Ab-initioSimulation Package) and RESCU software packages were used for molecular structure analysis and calculations. RESCU is a KS-DFT calculation software that can study very large systems using only a small computer. Its core is a new, extremely powerful, and highly parallel KS-DFT self-consistent calculation method.

[0076] S10212: Using the active space approximation method, the active space of the lithium cobalt oxide molecule corresponding to the target distance is calculated based on the analysis results to obtain the initial active space;

[0077] Specifically, the active space approximation method is used to calculate the active space of lithium cobalt oxide molecules in the charging state corresponding to the target distance based on the analysis results, and the calculated active space is used as the initial active space.

[0078] In the initial active space, of the 54 molecular spin orbitals, 28 are frozen spin orbitals, 6 are unoccupied spin orbitals, and 20 are active spin orbitals. The sum of the frozen and unoccupied spin orbitals equals the number of inactive spin orbitals (34 in total). The number of active spin orbitals in the initial active space is still relatively high, requiring significant quantum computing resources. Therefore, it is necessary to further reduce the number of active spin orbitals in the initial active space.

[0079] S10213: Based on a preset reduction rule, optimize the number of active spin orbitals in the initial active space to obtain the target active space. The preset reduction rule is to retain the chemical properties of the lithium cobalt oxide molecule as much as possible and to keep the number of spin orbitals in the active space sufficiently small.

[0080] Specifically, based on a preset reduction rule, the number of active spin orbitals in the initial active space is optimized to enable further analysis and approximation of lithium cobalt oxide molecules in the charging state corresponding to the target distance. After optimizing the number of active spin orbitals, among the 54 molecular spin orbitals, the number of frozen spin orbitals increases to 34, the number of unoccupied spin orbitals is 6, and the number of active spin orbitals is 14. The 14 active spin orbitals are taken as the target active space.

[0081] Because the number of active spin orbitals is optimized based on a preset reduction rule, the target active space retains the chemical properties of the lithium cobalt oxide molecule, thus ensuring that the optimization does not affect the accuracy of the target ground state energy of the lithium cobalt oxide molecule corresponding to the determined target distance.

[0082] Frozen spin orbitals and unoccupied spin orbitals are merged into inactive spin orbitals. Using |ψ I >=|11…100…0> represents the spin orbital, where |1> indicates an occupied spin orbital, and |0> indicates an unoccupied spin orbital. Active spin orbitals are represented by |ψ. A >=|II…I> represents this.

[0083] S10214: Determine the second-order quantized Hamiltonian for the lithium cobalt oxide molecule corresponding to the target distance;

[0084] The second-order quantized Hamiltonian H of lithium cobalt oxide (LiCoO2) molecules (molecules prior to density functional theory analysis) was calculated using classical methods.

[0085] S10215: Project the second-quantized Hamiltonian onto an inactive spin orbital to obtain the projection result;

[0086] Specifically, in order to reduce the second-order quantized Hamiltonian to the active spin orbital space, it is necessary to project the second-order quantized Hamiltonian onto the inactive spin orbitals. The projection takes the form: H A =<ψ I |H|ψ I >

[0087] S10216: Retain the Hamiltonian located in the target active space for the projection result, and obtain the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance.

[0088] Specifically, from the perspective of the spatial dimension of the Hamiltonian, the initial second-order quantized Hamiltonian H has a dimension of 2. 54 ×2 54 The reduced Hamiltonian H A The dimension of (that is, the reduced Hamiltonian) is 2. 14 ×2 14 The projection result retains the Hamiltonian located in the target active space, and this Hamiltonian is used as the reduced Hamiltonian of the lithium cobalt oxide molecule in the charging state corresponding to the target distance.

[0089] This embodiment reduces the quantum computing resources required during the calculation process by using the active space approximation method and density functional theory, thereby enabling the calculation of larger chemical molecules with existing quantum computing resources, and providing a foundation for the performance analysis of lithium cobalt oxide, a cathode material for lithium batteries.

[0090] In one embodiment, the step of constructing a UCCSD circuit and a corresponding measurement function of the UCCSD circuit based on the quantum circuit technology, according to the target active space and the reduced Hamiltonian, includes:

[0091] S10221: Construct a Hartree-Fock state based on the active spin orbitals in the target active space, as the initial Hartree-Fock state;

[0092] Hartree-Fock states, also known as Hartree-Fock equations, are approximate methods for determining the wavefunction and energy of stationary quantum many-body systems.

[0093] Specifically, based on the 14 active spin orbitals in the target active space, 14 qubits |0> 1-14 The representation shows that there are 12 electrons in the 14 active spin orbitals, thus constructing the Hartree-Fock state, which is used as the initial Hartree-Fock state.

[0094] The initial Hartree-Fock state is represented as: |ψ> HF =X|0> 1-12 |0> 13-14 =|1> 1-12 |0> 13 -14.

[0095] S10222: Based on the quantum circuit technology, construct the UCCSD circuit and the measurement function corresponding to the UCCSD circuit according to the initial Hartree-Fock state and the reduced Hamiltonian.

[0096] Specifically, based on the quantum circuit technology, the UCCSD circuit is constructed according to the initial Hartree-Fock state, and the measurement function corresponding to the UCCSD circuit is determined according to the UCCSD circuit and the reduced Hamiltonian.

[0097] This embodiment constructs the Hartree-Fock state based on the reduced Hamiltonian and the active spin orbitals in the target active space using quantum circuit technology, and constructs the UCCSD circuit and the measurement function corresponding to the UCCSD circuit, thereby providing a basis for optimizing and determining the target ground state energy corresponding to the target distance based on the UCCSD circuit.

[0098] In one embodiment, the step of constructing the UCCSD circuit and the corresponding measurement function based on the quantum circuit technology, according to the initial Hartree-Fock state and the reduced Hamiltonian, includes:

[0099] S102221: Construct a parameterized quantum circuit to evolve the initial Hartree-Fock state, and obtain the unitary matrix of the parameterized circuit;

[0100] Specifically, a parameterized quantum circuit is constructed to evolve the initial Hartree-Fock state, resulting in... It is a unitary matrix of a parameterized circuit.

[0101] S102222: The Jordan-Wigner transformation is used to transform the unitary matrix of the parameterized line to obtain the Pauli operator;

[0102] Specifically, the unitary matrix of the parameterized line is transformed into a Pauli operator using the Jordan-Wigner transformation.

[0103] The Jordan-Wigner transform, also known as the Jordan-Wigner transform, can be used to map spin operators to fermion production and annihilation operators.

[0104] S102223: Based on the rule that the parameter is preset to 0, construct a parameterized quantum circuit according to the Pauli operator to obtain the UCCSD circuit, and based on the UCCSD circuit, evolve the initial Hartree-Fock state into an experimental state to obtain the target Hartree-Fock state;

[0105] Specifically, using all parameters The default rule is 0. A parameterized quantum circuit is constructed based on the Pauli operator, and this constructed quantum circuit is used as the UCCSD circuit. The UCCSD circuit is described as follows: In other words, all parameters in the UCCSD line at this time Initialize to 0.

[0106] The initial Hartree-Fock state is evolved into a test state through the UCCSD circuit to obtain the target Hartree-Fock state, which is described as follows:

[0107] S102224: Based on the target Hartree-Fock state, construct the measurement function corresponding to the UCCSD line using the reduced Hamiltonian.

[0108] Specifically, using the reduced Hamiltonian H A To measure the UCCSD line, the Jordan-Wigner transform is required to convert H... A The measurement function corresponding to the UCCSD line is constructed by transforming it into the form of a Pauli operator and then measuring it.

[0109] The measurement function corresponding to the UCCSD line is expressed as follows:

[0110] This embodiment constructs the UCCSD line based on a rule with parameters preset to 0, and uses the reduced Hamiltonian to construct the measurement function corresponding to the UCCSD line, thereby providing a basis for optimizing and determining the target ground state energy corresponding to the target distance based on the UCCSD line.

[0111] In one embodiment, the step of optimizing the UCCSD line based on the measurement function to obtain the target ground state energy corresponding to the target distance includes:

[0112] S10231: By trying various experimental states and gradient descent methods, the UCCSD line is optimized based on the measurement function to obtain a minimized measurement result, which is used as the target ground state energy corresponding to the target distance.

[0113] Specifically, the UCCSD line is measured based on the measurement function by trying various experimental states. During the measurement process, the parameters are adjusted using the gradient descent method to obtain the minimized measurement result. The minimized measurement result is then used as the target ground state energy corresponding to the target distance.

[0114] This embodiment reduces the quantum computing resources required during the computation process by using the active space approximation method and density functional theory, thereby enabling the computation of larger chemical molecules with existing quantum computing resources. By employing a method of trying various experimental states and gradient descent, the UCCSD circuit is optimized based on the measurement function to obtain a minimized measurement result, thereby obtaining the target ground state energy of lithium cobalt oxide molecules in lithium battery cathode materials, providing a basis for generating a distance-ground state energy relationship diagram.

[0115] In one embodiment, the step of optimizing the UCCSD circuit based on the measurement function using various trial states and gradient descent methods to obtain a minimized measurement result as the target ground state energy corresponding to the target distance includes:

[0116] S102311: Based on the parameters of the UCCSD line being set to 0, the UCCSD line is measured using the measurement function to obtain the first measurement result;

[0117] Specifically, based on the parameters of the UCCSD line being set to 0, the measurement function is used to measure the UCCSD line in the form of a Pauli operator, and the measured data is used as the first measurement result.

[0118] S102312: Initialize n to 2;

[0119] S102313: Adjust the parameters of the UCCSD line, and use the measurement function to measure the adjusted UCCSD line to obtain the nth measurement result;

[0120] Specifically, a preset adjustment strategy is used to adjust the parameters of the UCCSD line (that is, the (n-1)th adjustment), and the measurement function is used to measure the UCCSD line after the (n-1)th adjustment, and the measured data is used as the nth measurement result.

[0121] S102314: Subtract the nth measurement result from the (n-1)th measurement result to obtain the result difference;

[0122] S102315: Determine whether the difference in the results is greater than a preset threshold, and obtain a first result;

[0123] S102316: If the first result is negative, then the (n-1)th measurement result shall be taken as the ground state energy of the target corresponding to the target distance;

[0124] Specifically, if the first result is negative, that is, the difference between the results is less than or equal to a preset threshold, it means that a minimized measurement result has been found. Therefore, the (n-1)th measurement result is taken as the target ground state energy corresponding to the target distance.

[0125] S102317: If the first result is yes, determine whether the optimization time of the UCCSD line has reached the preset time, and obtain the second result;

[0126] Specifically, if the first result is yes, the difference in the result is greater than a preset threshold, which means that the minimized measurement result has not yet been found. In order to avoid taking too long, further judgment is needed. Therefore, it is determined whether the optimization time of the UCCSD line has reached the preset time to obtain the second result.

[0127] S102318: If the second result is yes, then the (n-1)th measurement result is taken as the ground state energy of the target corresponding to the target distance;

[0128] Specifically, if the second result is yes, that is, the optimization time of the UCCSD line reaches (that is, greater than or equal to) the preset time, it means that the optimization time of the UCCSD line has reached the calculation time limit of a single target distance. In order to improve the calculation efficiency, the (n-1)th measurement result is taken as the target ground state energy corresponding to the target distance.

[0129] S102319: If the second result is negative, then increment n by 1, jump to the step of adjusting the parameters of the UCCSD line, measuring the adjusted UCCSD line using the measurement function, and obtaining the nth measurement result.

[0130] Specifically, if the second result is negative, meaning that the optimization time of the UCCSD line has not reached (i.e., is less than) the preset time, it means that the optimization time of the UCCSD line has not reached the calculation time limit for a single target distance. In order to improve the accuracy of the calculation, further optimization is required. Therefore, the process jumps to the step of adjusting the parameters of the UCCSD line, using the measurement function to measure the adjusted UCCSD line, and obtaining the nth measurement result. In other words, the process jumps to step S102313 to continue executing step S102313.

[0131] Through steps S102311 to S102319, the measurement result minimized based on the gradient descent method is obtained.

[0132] This embodiment reduces the quantum computing resources required during the calculation process by using the active space approximation method and density functional theory, thereby calculating larger chemical molecules with existing quantum computing resources. It employs a method of trying various experimental states and gradient descent, optimizing the UCCSD circuit based on the measurement function to obtain a minimized measurement result, thus obtaining the target ground state energy of lithium cobalt oxide molecules in the lithium battery cathode material. This provides a basis for generating a distance-ground state energy relationship diagram. Furthermore, if a minimized measurement result has not yet been found, but the optimization time of the UCCSD circuit reaches a preset time, further optimization of the target ground state energy of lithium cobalt oxide molecules in the current charging state corresponding to the target distance is stopped, further reducing the quantum computing resources required during the calculation process.

[0133] In another embodiment of this application, the step of optimizing the UCCSD line based on the measurement function using the method of trying various experimental states and gradient descent to obtain a minimized measurement result as the target ground state energy corresponding to the target distance includes:

[0134] With the parameters of the UCCSD line set to 0, the UCCSD line is measured using the measurement function to obtain the first measurement result;

[0135] Initialize n to 2;

[0136] The parameters of the UCCSD line are adjusted, and the adjusted UCCSD line is measured using the measurement function to obtain the nth measurement result;

[0137] Subtract the nth measurement result from the (n-1)th measurement result to obtain the result difference;

[0138] Determine whether the difference between the results is greater than a preset threshold to obtain a first result;

[0139] If the first result is negative, then the (n-1)th measurement result is taken as the ground state energy of the target corresponding to the target distance;

[0140] If the first result is yes, then n is incremented by 1, and the process jumps to the step of adjusting the parameters of the UCCSD line, measuring the adjusted UCCSD line using the measurement function, and obtaining the nth measurement result.

[0141] This embodiment reduces the quantum computing resources required during the calculation process by using the active space approximation method and density functional theory, thereby calculating larger chemical molecules with existing quantum computing resources. It adopts the method of trying various experimental states and gradient descent method, and optimizes the UCCSD circuit based on the measurement function to obtain the minimized measurement result, so as to obtain the target ground state energy of lithium cobalt oxide molecules in lithium battery cathode materials, and provides a basis for generating distance-ground state energy relationship diagram.

[0142] This application calculates the molecular structure of high-temperature lithium cobalt oxide (LiCoO2) molecules using density functional theory based on the active space approximation method. It reduces the standard Hamiltonian of the chemical molecule (the sum of the kinetic energies of all particles plus the potential energy of the particles associated with the system). This process reduces the quantum computing resources required for the calculation, such as the number of qubits and the depth of quantum gate circuits. Subsequently, the variational quantum eigenvalue solver (VQE) algorithm is used to prepare the system test state of the high-temperature lithium cobalt oxide (LiCoO2) molecule, using 0 as the initial parameter, and the gradient descent method is used to obtain the ground state energy of the lithium cobalt oxide (LiCoO2) molecule.

[0143] The quantum algorithm in this patent uses the Variational Quantum Eigensolver (VQE) method, which is currently the mainstream quantum algorithm for calculating the ground state energy of molecules. It combines qubit computation with classical optimization algorithms, using a trial-and-error wavefunction and classical optimization to find the minimum energy in the wavefunction. The VQE method can be implemented on current quantum computing devices and is very effective for processing relatively small molecular systems. To apply the VQE method more effectively to the calculation of the ground state energy of lithium cobalt oxide molecules, we need to combine it with classical physics, starting from the lithium cobalt oxide molecular structure to perform quantum circuit optimization, thereby enabling quantum computation on lithium cobalt oxide molecules.

[0144] It should be understood that the sequence number of each step in the above embodiments does not imply the order of execution. The execution order of each process should be determined by its function and internal logic, and should not constitute any limitation on the implementation process of the embodiments of this application.

[0145] Corresponding to the lithium cobalt oxide performance analysis method for lithium battery cathode materials described in the above embodiments, Figure 4 A structural block diagram of a lithium cobalt oxide performance analysis device for lithium battery cathode materials provided in an embodiment of this application is shown. For ease of explanation, only the parts related to the embodiments of this application are shown.

[0146] Reference Figure 4 The device includes:

[0147] The distance acquisition module 801 is used to acquire various target distances of the lithium battery cathode material during the charging process. The target distance is the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material.

[0148] The target ground state energy determination module 802 is used to determine the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance based on the active space approximation method, density functional theory and quantum circuit technology.

[0149] The target relationship diagram determination module 803 is used to obtain the target relationship diagram based on the distances to each target and the relationship diagram between the distance generated by the ground state energy of each target and the ground state energy.

[0150] This embodiment determines the target ground state energy corresponding to each target distance in the charging process of lithium-ion battery cathode material by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a distance-to-ground state energy relationship diagram is generated, resulting in a target relationship diagram. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus allowing for the calculation of larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in the lithium-ion battery cathode material. Furthermore, by generating the distance-to-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in the lithium-ion battery cathode material is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, and also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety.

[0151] Please see Figure 5 In one embodiment, the target ground state energy determination module 802 includes:

[0152] The molecular Hamiltonian reduction submodule 8021 is used to determine the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target active space and the target distance in sequence based on the active space approximation method and the density functional theory.

[0153] UCCSD circuit construction submodule 8022 is used to construct a UCCSD circuit and the corresponding measurement function of the UCCSD circuit based on the quantum circuit technology, according to the target active space and the reduced Hamiltonian.

[0154] The UCCSD line optimization submodule 8023 is used to optimize the UCCSD line based on the measurement function to obtain the target ground state energy corresponding to the target distance.

[0155] In one embodiment, the step of determining the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target active space and the target distance in the molecular Hamiltonian reduction submodule 8021 based on the active space approximation method and the density functional theory sequentially includes:

[0156] Based on the density functional theory and the preset convergent magnetic moment, the molecular structure of the lithium cobalt oxide molecule corresponding to the target distance is analyzed and calculated to obtain the analysis results;

[0157] Using the active space approximation method, the active space of the lithium cobalt oxide molecule corresponding to the target distance is calculated based on the analysis results to obtain the initial active space;

[0158] Based on a preset reduction rule, the number of active spin orbitals in the initial active space is optimized to obtain the target active space. The preset reduction rule is to retain as much of the chemical properties of the lithium cobalt oxide molecule as possible and to keep the number of spin orbitals in the active space sufficiently small.

[0159] For the lithium cobalt oxide molecule corresponding to the target distance, determine the second-order quantized Hamiltonian;

[0160] The second-quantized Hamiltonian is projected onto an inactive spin orbit to obtain the projection result;

[0161] The Hamiltonian located in the target active space is retained in the projection result to obtain the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance.

[0162] In one embodiment, the step of constructing a UCCSD circuit and the corresponding measurement function of the UCCSD circuit based on the quantum circuit technology, according to the target active space and the reduced Hamiltonian, in the UCCSD circuit construction submodule 8022 includes:

[0163] Hartree-Fock states are constructed based on the active spin orbitals in the target active space, serving as the initial Hartree-Fock states;

[0164] Based on the quantum circuit technology, the UCCSD circuit and the measurement function corresponding to the UCCSD circuit are constructed according to the initial Hartree-Fock state and the reduced Hamiltonian.

[0165] In one embodiment, the step of constructing the UCCSD circuit and the corresponding measurement function of the UCCSD circuit based on the quantum circuit technology, according to the initial Hartree-Fock state and the reduced Hamiltonian, in the UCCSD circuit construction submodule 8022 includes:

[0166] The initial Hartree-Fock state is evolved by constructing a parameterized quantum circuit to obtain the unitary matrix of the parameterized circuit;

[0167] The Jordan-Wigner transform is used to transform the unitary matrix of the parameterized line to obtain the Pauli operator;

[0168] Based on the rule that the parameters are preset to 0, a parameterized quantum circuit is constructed according to the Pauli operator to obtain the UCCSD circuit, and based on the UCCSD circuit, the initial Hartree-Fock state is evolved into an experimental state to obtain the target Hartree-Fock state;

[0169] Based on the target Hartree-Fock state, the measurement function corresponding to the UCCSD line is constructed using the reduced Hamiltonian.

[0170] In one embodiment, the step of optimizing the UCCSD line based on the measurement function to obtain the target ground state energy corresponding to the target distance in the UCCSD line optimization submodule 8023 includes:

[0171] By employing various experimental states and gradient descent methods, the UCCSD circuit is optimized based on the measurement function to obtain a minimized measurement result, which is used as the target ground state energy corresponding to the target distance.

[0172] In one embodiment, the step in the UCCSD line optimization submodule 8023 of optimizing the UCCSD line based on the measurement function by trying various experimental states and gradient descent to obtain a minimized measurement result as the target ground state energy corresponding to the target distance includes:

[0173] With the parameters of the UCCSD line set to 0, the UCCSD line is measured using the measurement function to obtain the first measurement result;

[0174] Initialize n to 2;

[0175] The parameters of the UCCSD line are adjusted, and the adjusted UCCSD line is measured using the measurement function to obtain the nth measurement result;

[0176] Subtract the nth measurement result from the (n-1)th measurement result to obtain the result difference;

[0177] Determine whether the difference between the results is greater than a preset threshold to obtain a first result;

[0178] If the first result is negative, then the (n-1)th measurement result is taken as the ground state energy of the target corresponding to the target distance;

[0179] If the first result is yes, determine whether the optimization time of the UCCSD line has reached the preset time, and obtain the second result;

[0180] If the second result is yes, then the (n-1)th measurement result is taken as the target ground state energy corresponding to the target distance;

[0181] If the second result is negative, then increment n by 1, jump to the step of adjusting the parameters of the UCCSD line, measuring the adjusted UCCSD line using the measurement function, and obtaining the nth measurement result.

[0182] It should be noted that the information interaction and execution process between the above-mentioned devices / units are based on the same concept as the method embodiments of this application. For details on their specific functions and technical effects, please refer to the method embodiments section, and they will not be repeated here.

[0183] Those skilled in the art will clearly understand that, for the sake of convenience and brevity, the above-described division of functional units and modules is merely an example. In practical applications, the above functions can be assigned to different functional units and modules as needed, that is, the internal structure of the device can be divided into different functional units or modules to complete all or part of the functions described above. The functional units and modules in the embodiments can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or as a software functional unit. Furthermore, the specific names of the functional units and modules are only for easy differentiation and are not intended to limit the scope of protection of this application. The specific working process of the units and modules in the above system can be referred to the corresponding process in the foregoing method embodiments, and will not be repeated here.

[0184] Please see Figure 6 This application also provides an electronic device, including: 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 steps in any of the above method embodiments.

[0185] This embodiment determines the target ground state energy corresponding to each target distance in the charging process of lithium-ion battery cathode material by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a distance-to-ground state energy relationship diagram is generated, resulting in a target relationship diagram. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus allowing for the calculation of larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in the lithium-ion battery cathode material. Furthermore, by generating the distance-to-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in the lithium-ion battery cathode material is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, and also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety.

[0186] This application also provides a computer-readable storage medium storing a computer program that, when executed by a processor, can implement the steps in the above-described method embodiments.

[0187] This embodiment determines the target ground state energy corresponding to each target distance in the charging process of lithium-ion battery cathode material by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a distance-to-ground state energy relationship diagram is generated, resulting in a target relationship diagram. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus allowing for the calculation of larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in the lithium-ion battery cathode material. Furthermore, by generating the distance-to-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in the lithium-ion battery cathode material is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, and also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety.

[0188] This application provides a computer program product that, when run on an electronic device, enables the electronic device to perform the steps described in the various method embodiments above.

[0189] This embodiment determines the target ground state energy corresponding to each target distance in the charging process of lithium-ion battery cathode material by using the active space approximation method, density functional theory, and quantum circuit technology. Based on each target distance and each target ground state energy, a distance-to-ground state energy relationship diagram is generated, resulting in a target relationship diagram. By using the active space approximation method and density functional theory, the quantum computing resources required in the calculation process are reduced, thus allowing for the calculation of larger chemical molecules with existing quantum computing resources to obtain the target ground state energy of lithium cobalt oxide molecules in the lithium-ion battery cathode material. Furthermore, by generating the distance-to-ground state energy relationship diagram, accurate performance analysis of lithium cobalt oxide in the lithium-ion battery cathode material is achieved. This provides a basis for optimizing battery design and material ratios to improve battery capacity, and also provides a basis for predicting and controlling battery safety performance to improve battery reliability and safety.

[0190] If the integrated unit is implemented as a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, all or part of the processes in the methods of the above embodiments of this application can be implemented by a computer program instructing related hardware. The computer program can be stored in a computer-readable storage medium, and when executed by a processor, it can implement the steps of the various method embodiments described above. The computer program includes computer program code, which can be in the form of source code, object code, executable files, or certain intermediate forms. The computer-readable medium can include at least: any entity or device capable of carrying computer program code to a photographic device / electronic device, a recording medium, a computer memory, a read-only memory (ROM), a random access memory (RAM), an electrical carrier signal, a telecommunication signal, and a software distribution medium. Examples include USB flash drives, portable hard drives, magnetic disks, or optical disks. In some jurisdictions, according to legislation and patent practice, computer-readable media cannot be electrical carrier signals or telecommunication signals.

[0191] In the above embodiments, the descriptions of each embodiment have different focuses. For parts that are not described in detail or recorded in a certain embodiment, please refer to the relevant descriptions of other embodiments.

[0192] Those skilled in the art will recognize that the units and algorithm steps of the various examples described in conjunction with the embodiments disclosed herein can be implemented in electronic hardware, or a combination of computer software and electronic hardware. Whether these functions are implemented in hardware or software depends on the specific application and design constraints of the technical solution. Those skilled in the art can use different methods to implement the described functions for each specific application, but such implementation should not be considered beyond the scope of this application.

[0193] In the embodiments provided in this application, it should be understood that the disclosed apparatus / network devices and methods can be implemented in other ways. For example, the apparatus / network device embodiments described above are merely illustrative. For instance, the division of modules or units is only a logical functional division, and in actual implementation, there may be other division methods. For example, multiple units or components may be combined or integrated into another system, or some features may be ignored or not executed. Furthermore, the coupling or direct coupling or communication connection shown or discussed may be through some interfaces; the indirect coupling or communication connection between devices or units may be electrical, mechanical, or other forms.

[0194] The units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the units can be selected to achieve the purpose of this embodiment according to actual needs.

[0195] The above-described embodiments are only used to illustrate the technical solutions of this application, and are not intended to limit them. Although this application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that modifications can still be made to the technical solutions described in the foregoing embodiments, or equivalent substitutions can be made to some of the technical features. Such modifications or substitutions do not cause the essence of the corresponding technical solutions to deviate from the spirit and scope of the technical solutions of the embodiments of this application, and should all be included within the protection scope of this application.

Claims

1. A method for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, characterized in that, The method includes: The target distances of the lithium battery cathode material during the charging process are obtained, wherein the target distance is the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material; Based on the active space approximation method, density functional theory and quantum circuit technology, the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance is determined. Based on the distances to each target and the relationship between the distance generated by the ground state energy of each target and the ground state energy, a target relationship diagram is obtained; The step of determining the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance based on the active space approximation method, density functional theory, and quantum circuit technology includes: Based on the active space approximation method and the density functional theory, the target active space and the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance are determined sequentially. Based on the quantum circuit technology, a UCCSD circuit and a measurement function corresponding to the UCCSD circuit are constructed according to the target active space and the reduced Hamiltonian. Based on the measurement function, the UCCSD line is optimized to obtain the target ground state energy corresponding to the target distance; The steps of determining the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target active space and the target distance sequentially based on the active space approximation method and the density functional theory include: Based on the density functional theory and the preset convergent magnetic moment, the molecular structure of the lithium cobalt oxide molecule corresponding to the target distance is analyzed and calculated to obtain the analysis results; Using the active space approximation method, the active space of the lithium cobalt oxide molecule corresponding to the target distance is calculated based on the analysis results to obtain the initial active space; In the initial active space, of the 54 molecular spin orbitals, there are 28 frozen spin orbitals, 6 unoccupied spin orbitals, and 20 active spin orbitals. The sum of the number of frozen spin orbitals and the number of unoccupied spin orbitals is 34, which is the number of inactive spin orbitals. Based on a preset reduction rule, the number of active spin orbitals in the initial active space is optimized to obtain the target active space. The preset reduction rule is to retain as much of the chemical properties of the lithium cobalt oxide molecule as possible and to keep the number of spin orbitals in the active space sufficiently small. After optimizing the number of active spin orbitals, among the 54 molecular spin orbitals, the number of frozen spin orbitals increased to 34, the number of unoccupied spin orbitals was 6, and the number of active spin orbitals was 14. The 14 active spin orbitals were taken as the target active space. For the lithium cobalt oxide molecule corresponding to the target distance, determine the second-order quantized Hamiltonian; The second-quantized Hamiltonian is projected onto an inactive spin orbit to obtain the projection result; The Hamiltonian located in the target active space is retained in the projection result to obtain the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance; The steps of constructing the UCCSD circuit and the corresponding measurement function of the UCCSD circuit based on the target active space and the reduced Hamiltonian include: Hartree-Fock states are constructed based on the active spin orbitals in the target active space, serving as the initial Hartree-Fock states; Based on the quantum circuit technology, the UCCSD circuit and the measurement function corresponding to the UCCSD circuit are constructed according to the initial Hartree-Fock state and the reduced Hamiltonian. The step of constructing a Hartree-Fock state based on the active spin orbitals in the target active space as the initial Hartree-Fock state includes: Based on the 14 active spin orbitals in the target active space, using 14 qubits It is shown that there are 12 electrons in the 14 active spin orbitals, thus constructing the Hartree-Fock state, which is used as the initial Hartree-Fock state; The initial Hartree-Fock state is described as follows: .

2. The method for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, as described in claim 1, is characterized in that... The step of constructing the UCCSD circuit and the corresponding measurement function based on the quantum circuit technology, according to the initial Hartree-Fock state and the reduced Hamiltonian, includes: The initial Hartree-Fock state is evolved by constructing a parameterized quantum circuit to obtain the unitary matrix of the parameterized circuit; The Jordan-Wigner transform is used to transform the unitary matrix of the parameterized line to obtain the Pauli operator; Based on the rule that the parameters are preset to 0, a parameterized quantum circuit is constructed according to the Pauli operator to obtain the UCCSD circuit, and based on the UCCSD circuit, the initial Hartree-Fock state is evolved into an experimental state to obtain the target Hartree-Fock state; Based on the target Hartree-Fock state, the measurement function corresponding to the UCCSD line is constructed using the reduced Hamiltonian.

3. The method for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, as described in claim 1, is characterized in that... The step of optimizing the UCCSD line based on the measurement function to obtain the target ground state energy corresponding to the target distance includes: By employing various experimental states and gradient descent methods, the UCCSD circuit is optimized based on the measurement function to obtain a minimized measurement result, which is used as the target ground state energy corresponding to the target distance.

4. The method for analyzing the performance of lithium cobalt oxide, a cathode material for lithium batteries, as described in claim 3, is characterized in that... The step of optimizing the UCCSD line based on the measurement function using various trial states and gradient descent methods to obtain a minimized measurement result, which is then used as the target ground state energy corresponding to the target distance, includes: With the parameters of the UCCSD line set to 0, the UCCSD line is measured using the measurement function to obtain the first measurement result; Initialize n to 2; The parameters of the UCCSD line are adjusted, and the adjusted UCCSD line is measured using the measurement function to obtain the nth measurement result; Subtract the nth measurement result from the (n-1)th measurement result to obtain the result difference; Determine whether the difference between the results is greater than a preset threshold to obtain a first result; If the first result is negative, then the (n-1)th measurement result is taken as the ground state energy of the target corresponding to the target distance; If the first result is yes, determine whether the optimization time of the UCCSD line has reached the preset time, and obtain the second result; If the second result is yes, then the (n-1)th measurement result is taken as the target ground state energy corresponding to the target distance; If the second result is negative, then increment n by 1, jump to the step of adjusting the parameters of the UCCSD line, measuring the adjusted UCCSD line using the measurement function, and obtaining the nth measurement result.

5. A performance analysis device for lithium cobalt oxide, a cathode material for lithium batteries, characterized in that, The device includes: The distance acquisition module is used to acquire various target distances of the lithium battery cathode material during the charging process. The target distance is the distance between lithium cobalt oxide molecules and lithium ions in the lithium battery cathode material. The target ground state energy determination module is used to determine the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance based on the active space approximation method, density functional theory and quantum circuit technology. The target relationship diagram determination module is used to obtain the target relationship diagram based on the distances to each target and the distance-to-ground-state-energy relationship diagram of each target ground-state energy. The step of determining the target ground state energy of the lithium cobalt oxide molecule corresponding to the target distance based on the active space approximation method, density functional theory, and quantum circuit technology includes: Based on the active space approximation method and the density functional theory, the target active space and the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance are determined sequentially. Based on the quantum circuit technology, a UCCSD circuit and a measurement function corresponding to the UCCSD circuit are constructed according to the target active space and the reduced Hamiltonian. Based on the measurement function, the UCCSD line is optimized to obtain the target ground state energy corresponding to the target distance; The steps of determining the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target active space and the target distance sequentially based on the active space approximation method and the density functional theory include: Based on the density functional theory and the preset convergent magnetic moment, the molecular structure of the lithium cobalt oxide molecule corresponding to the target distance is analyzed and calculated to obtain the analysis results; Using the active space approximation method, the active space of the lithium cobalt oxide molecule corresponding to the target distance is calculated based on the analysis results to obtain the initial active space; In the initial active space, of the 54 molecular spin orbitals, there are 28 frozen spin orbitals, 6 unoccupied spin orbitals, and 20 active spin orbitals. The sum of the number of frozen spin orbitals and the number of unoccupied spin orbitals is 34, which is the number of inactive spin orbitals. Based on a preset reduction rule, the number of active spin orbitals in the initial active space is optimized to obtain the target active space. The preset reduction rule is to retain as much of the chemical properties of the lithium cobalt oxide molecule as possible and to keep the number of spin orbitals in the active space sufficiently small. After optimizing the number of active spin orbitals, among the 54 molecular spin orbitals, the number of frozen spin orbitals increased to 34, the number of unoccupied spin orbitals was 6, and the number of active spin orbitals was 14. The 14 active spin orbitals were taken as the target active space. For the lithium cobalt oxide molecule corresponding to the target distance, determine the second-order quantized Hamiltonian; The second-quantized Hamiltonian is projected onto an inactive spin orbit to obtain the projection result; The Hamiltonian located in the target active space is retained in the projection result to obtain the reduced Hamiltonian of the lithium cobalt oxide molecule corresponding to the target distance; The steps of constructing the UCCSD circuit and the corresponding measurement function of the UCCSD circuit based on the target active space and the reduced Hamiltonian include: Hartree-Fock states are constructed based on the active spin orbitals in the target active space, serving as the initial Hartree-Fock states; Based on the quantum circuit technology, the UCCSD circuit and the measurement function corresponding to the UCCSD circuit are constructed according to the initial Hartree-Fock state and the reduced Hamiltonian. The step of constructing a Hartree-Fock state based on the active spin orbitals in the target active space as the initial Hartree-Fock state includes: Based on the 14 active spin orbitals in the target active space, using 14 qubits It is shown that there are 12 electrons in the 14 active spin orbitals, thus constructing the Hartree-Fock state, which is used as the initial Hartree-Fock state; The initial Hartree-Fock state is described as follows: .

6. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that, When the processor executes the computer program, it implements the method as described in any one of claims 1 to 4.

7. A computer-readable storage medium storing a computer program, characterized in that, When the computer program is executed by a processor, it implements the method as described in any one of claims 1 to 4.

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