Methods, apparatuses, and media for short-range correction of molecular dynamics potential functions

Abstract

The application discloses a method, device and medium for short-range correction of a molecular dynamics potential function, and relates to the field of material irradiation damage simulation. The application finds short-range potential energy deficient atom pairs in a range smaller than an ideal equilibrium distance, and indicates that the molecular dynamics potential function to be corrected needs to be corrected. By constructing a smooth transition function, and constructing a list potential based on the smooth transition function, and then adding the list potential to the molecular dynamics potential function to be corrected, the smooth promotion of the short-range potential energy can be realized. By judging whether the error between the correction value and the standard reference value reaches the minimum in the specified accuracy range, the optimal transition interval can be determined, the optimization adjustment of the list potential can be realized, and then the optimization correction of the molecular dynamics potential function is realized. Therefore, the application improves the application of the molecular dynamics potential function in the field of material irradiation damage simulation under the condition of considering the strong repulsion between short-range atoms.

Description

Technical Field

[0001] This application relates to the field of material irradiation damage simulation, and in particular to a method, apparatus and medium for short-range correction of molecular dynamic potential functions. Background Technology

[0002] Irradiation damage is one of the most severe challenges facing many materials, significantly impacting their service performance and lifespan. Due to the high difficulty, long duration, and cost of conducting irradiation damage experiments, a combination of limited experiments and computer simulations is the primary method for studying irradiation damage in materials. When materials are irradiated by high-energy neutrons or ions, the impact on atoms in the crystal lattice causes displacement cascades, resulting in damage defects. This damage process can be well simulated by molecular dynamics. However, most molecular dynamics potential functions are fitted using parameters from the material's equilibrium state, failing to account for the strong short-range interatomic repulsion. This makes it difficult to simulate displacement cascades, thus hindering the simulation of realistic irradiation damage processes. Summary of the Invention

[0003] The purpose of this application is to provide a method, apparatus, and medium for short-range correction of molecular dynamics potential functions, which modifies the basic molecular dynamics potential function to incorporate short-range repulsive potential energy, thereby improving the application of molecular dynamics potential functions in the field of material irradiation damage simulation.

[0004] To achieve the above objectives, this application provides the following solution:

[0005] Firstly, this application provides a method for short-range correction of molecular dynamics potential functions, including:

[0006] Based on the simulated material irradiation damage scenario, the molecular dynamics potential function to be corrected is selected;

[0007] The energy values ​​of all atomic pairs at different distances are determined using the molecular dynamics potential function to be corrected, density functional theory (DFT), and Ziegler-Biersack-Littmark (ZBL) potential function, resulting in energy curves between different atomic pairs; the energy values ​​include potential energy and force values.

[0008] The lowest potential energy point is determined based on the energy curve, and the distance corresponding to the lowest potential energy point is taken as the ideal equilibrium distance of the atom pair.

[0009] Within a range smaller than the ideal equilibrium distance, find atomic pairs whose potential energy value determined by the molecular dynamics potential function to be corrected is less than the DFT calculation value of a set proportion, and record the energy value of the atomic pairs with insufficient short-range potential energy; the DFT calculation value is the energy value of the atomic pairs determined by density functional theory.

[0010] Construct a smooth transition function, and construct a list potential based on the smooth transition function;

[0011] The combined molecular dynamics potential function is obtained by adding the listed potentials to the molecular dynamics potential function to be corrected.

[0012] The energy values ​​of the short-range potential-deficient atom pairs are determined by using the combined molecular dynamics potential function, and the corrected values ​​are obtained.

[0013] Determine whether the error between the correction value and the standard reference value reaches its minimum within a specified accuracy range, and obtain the determination result;

[0014] When the judgment result is yes, the combined molecular dynamics potential function is used as the corrected molecular dynamics potential function;

[0015] When the judgment result is negative, the transition interval of the list potential is changed, and the list potential after the change of the transition interval is taken as the new list potential. The process returns to the step of adding the list potential to the molecular dynamics potential function to obtain the added molecular dynamics potential function, until the error between the correction value and the standard reference value reaches the minimum within the specified accuracy range. The added molecular dynamics potential function is then taken as the corrected molecular dynamics potential function.

[0016] Optionally, the set ratio is 50%.

[0017] Optionally, the energy values ​​of all atom pairs at different distances are determined using the molecular dynamics potential function to be corrected, density functional theory, and ZBL potential function, resulting in energy curves between different atom pairs. This process further includes:

[0018] The energy curves between different atom pairs were plotted on a single graph using the plotting software Origin.

[0019] Optionally, different standard reference values ​​can be determined for different distance ranges, specifically including:

[0020] For the first set distance range, the first-principles software VASP is used to uniformly select several distance points within the first set distance range, and density functional theory is used to determine the energy value of the short-range potential energy-deficient atom pairs at each distance point to obtain the standard reference value.

[0021] For the second set distance range, the ZBL potential function is used to determine the energy value of the short-range potential energy insufficient atom pair within the second set distance range, and the standard reference value is obtained.

[0022] Optionally, the first set distance range is 0.1 Å to 1 Å; the second set distance range is less than 0.1 Å.

[0023] Optionally, the expression for the ZBL potential function is:

[0024] ;

[0025] In the formula, The energy values ​​of atoms i and j are determined by the ZBL potential function. The vacuum permittivity, Let i be the nuclear charge number of atom i. Let J be the nuclear charge number of atom j. For electron charge, The distance between atom i and atom j. As an intermediate quantity, As the independent variable, , For intermediate functions, It is the ratio of the interatomic distance to the intermediate quantity.

[0026] Optionally, a smooth transition function is constructed, specifically including:

[0027] Construct a higher-order polynomial or cosine function, and use the constructed higher-order polynomial or cosine function as the smooth transition function.

[0028] Optionally, the higher-order polynomial is represented as:

[0029] ;

[0030] The cosine function is expressed as:

[0031] ;

[0032] The list potential is represented as:

[0033] ;

[0034] In the formula, The distance between atomic pairs For function values, This is the first endpoint of the transition interval. This is the second endpoint of the transition interval. The potential function energy before correction. The energy of the corrected potential function. List the potential energy. Let be the distance between atom i and atom j.

[0035] Secondly, this application provides a computer 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 of the method for short-range correction of the molecular dynamics potential function provided above.

[0036] Thirdly, this application provides a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the steps of the method for short-range correction of the molecular dynamic potential function provided above.

[0037] According to the specific embodiments provided in this application, the following technical effects are disclosed:

[0038] This application provides a method, apparatus, and medium for short-range correction of molecular dynamics potential functions. By identifying atomic pairs whose potential energy values ​​determined using the molecular dynamics potential function to be corrected are less than a predetermined proportion of the DFT calculated value within a range smaller than the ideal equilibrium distance, atomic pairs with insufficient short-range potential energy are found, indicating that the molecular dynamics potential function to be corrected needs to be corrected. By constructing a smooth transition function and a table potential based on it, and then adding the table potential to the molecular dynamics potential function to be corrected, a smooth increase in short-range potential energy can be achieved. By determining whether the error between the corrected value and the standard reference value reaches its minimum within a specified accuracy range, the optimal transition interval can be determined, enabling optimized adjustment of the table potential and thus optimized correction of the molecular dynamics potential function. This application improves the application of molecular dynamics potential functions in the field of material irradiation damage simulation, even considering strong short-range interatomic repulsion. Attached Figure Description

[0039] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the embodiments 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.

[0040] Figure 1 This is a diagram illustrating the application environment of a method for short-range correction of molecular dynamic potential functions according to an embodiment of this application.

[0041] Figure 2 A flowchart illustrating a method for short-range correction of a molecular dynamics potential function provided in an embodiment of this application;

[0042] Figure 3 A comparison diagram of the potential energy curves of the ReaxFF potential function and the DFT and ZBL potential functions provided in another embodiment of this application;

[0043] Figure 4 Energy curves of the ReaxFF potential function before and after modification, provided for another embodiment of this application;

[0044] Figure 5 A schematic diagram showing the motion direction of a graphite model and primary displaced PKA atoms provided in another embodiment of this application;

[0045] Figure 6 A schematic diagram illustrating the kinetic energy change of PKA atoms during simulated motion, provided as another embodiment of this application;

[0046] Figure 7 A schematic diagram of the motion position of PKA atoms and the changes in graphite structure under the ReaxFF potential function simulation provided in another embodiment of this application;

[0047] Figure 8 A schematic diagram of the motion positions of PKA atoms and the changes in graphite structure under the simulation of the modified ReaxFF potential function, provided for another embodiment of this application;

[0048] Figure 9 This is a schematic diagram of the structure of a computer device provided in an embodiment of this application. Detailed Implementation

[0049] The technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, and not all embodiments. Based on the embodiments of this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this application.

[0050] Realistic simulations of irradiation effects require modifications to the basic molecular dynamics potential function by incorporating short-range repulsive potential energy. This improves the application of the molecular dynamics potential function in irradiation simulation. Therefore, short-range modified molecular dynamics potential functions are of great significance for the study of irradiation damage in different materials.

[0051] To make the above-mentioned objectives, features and advantages of this application more apparent and understandable, the application will be further described in detail below with reference to the accompanying drawings and specific embodiments.

[0052] The method for short-range correction of molecular dynamic potential functions provided in this application can be applied to, for example... Figure 1In the application environment shown, terminal 102 communicates with server 104 via a network. A data storage system can store the data that server 104 needs to process. The data storage system can be set up independently, integrated into server 104, or placed in the cloud or on another server. Terminal 102 can send the molecular dynamics potential function to be corrected to server 104. After receiving the molecular dynamics potential function, server 104 calculates the energy curve of the potential function before correction and determines the information of the atom pairs that need correction (i.e., information of atom pairs with insufficient short-range potential energy). First-principles software is used to calculate the energy and force values ​​of the short-range interaction of the corresponding atom pairs to obtain a standard reference value used for fitting the correction. A smooth transition function is constructed, and the calculated value of the molecular dynamics potential function to be corrected is fitted to the standard reference value by finding the optimal transition interval, thus constructing the corrected potential function file. Server 104 can then feed back the obtained corrected potential function file to terminal 102. In addition, in some embodiments, the method for short-range correction of the molecular dynamics potential function can also be implemented by the server 104 or the terminal 102 alone. For example, the terminal 102 can directly perform correction processing on the molecular dynamics potential function to be corrected, or the server 104 can obtain the molecular dynamics potential function to be corrected from the data storage system and perform correction processing on the molecular dynamics potential function to be corrected.

[0053] The terminal 102 can be, but is not limited to, various desktop computers, laptops, smartphones, tablets, IoT devices, and portable wearable devices. IoT devices can include smart speakers, smart TVs, smart air conditioners, and smart in-vehicle devices. Portable wearable devices can include smartwatches, smart bracelets, and head-mounted devices. The server 104 can be implemented using a standalone server or a server cluster composed of multiple servers, or it can be a cloud server.

[0054] In one exemplary embodiment, such as Figure 2 As shown, a method for short-range correction of molecular dynamics potential functions is provided. This method is executed by a computer device, specifically a terminal or server, or both. In this embodiment, the method is applied to... Figure 1 Taking server 104 as an example, the explanation includes the following steps 200 to 209. Wherein:

[0055] Step 200: Based on the simulated material irradiation damage scenario, select the molecular dynamics potential function to be corrected. The selected molecular dynamics potential function is one that can be directly read and calculated by the molecular dynamics simulation software Lammps. The molecular dynamics potential function is simply referred to as the potential function.

[0056] Step 201: Using the molecular dynamics potential function to be modified, density functional theory, and ZBL potential function, determine the energy values ​​of all atomic pairs at different distances, and obtain the energy curves between different atomic pairs. The energy values ​​include potential energy and force values. The energy curves between different atomic pairs are essentially curves of potential energy versus distance between different atomic pairs.

[0057] In practical applications, energy curves can be plotted using the plotting software Origin, and the determination results of the molecular dynamics potential function to be corrected, the density functional theory determination results, and the ZBL potential function determination results can be plotted on one graph for easy comparison.

[0058] Step 202: Determine the lowest potential energy point based on the energy curve, and take the distance corresponding to the lowest potential energy point as the ideal equilibrium distance of the atom pair.

[0059] Step 203: Within a range smaller than the ideal equilibrium distance, find atomic pairs whose potential energy values, determined using the molecular dynamics potential function to be corrected, are less than a set proportion of the DFT calculated value. These found atomic pairs are designated as short-range potential-deficient atomic pairs, and their energy values ​​are recorded. The DFT calculated value is the energy value of the atomic pair determined using density functional theory. The names of the short-range potential-deficient atomic pairs can also be recorded.

[0060] In practical applications, the ideal equilibrium distance is generally greater than 1.0 Å. Therefore, within a range smaller than the ideal equilibrium distance, atom pairs with potential energy values ​​more than 50% lower than the DFT calculated values ​​can be considered as short-range potential energy-deficient atom pairs.

[0061] Step 204: Construct a smooth transition function and build a list potential based on the smooth transition function.

[0062] Step 205: Based on the molecular dynamics potential function to be corrected, add the tabular potential to obtain the added molecular dynamics potential function.

[0063] Step 206: Use the combined molecular dynamics potential function to determine the energy value of the short-range potential-deficient atom pair and obtain the correction value.

[0064] Step 207: Determine whether the error between the correction value and the standard reference value has reached its minimum within the specified accuracy range, and obtain the judgment result.

[0065] Step 208: When the judgment result is yes, the combined molecular dynamics potential function is used as the corrected molecular dynamics potential function.

[0066] Step 209: When the judgment result is negative, change the transition interval of the list potential and take the list potential after changing the transition interval as the new list potential. Return to step 205 until the error between the corrected value and the standard reference value reaches the minimum within the specified accuracy range. Then, take the summed molecular dynamics potential function as the corrected molecular dynamics potential function.

[0067] In practical applications, the transition interval corresponding to the minimum error between the correction value and the standard reference value within the specified accuracy range can be used as the final effective range of the list potential.

[0068] By implementing steps 201 to 209 above, a smooth transition function is constructed, and a list potential is built based on the smooth transition function. This list potential is then added to the molecular dynamics potential function to be corrected, enabling a smooth increase in short-range potential energy. By determining whether the error between the corrected value and the standard reference value is minimized within a specified accuracy range, the optimal transition interval is determined. This allows for optimized adjustment of the list potential, thereby achieving optimized correction of the molecular dynamics potential function. This improves the application of the molecular dynamics potential function in the field of material irradiation damage simulation, considering the strong short-range interatomic repulsion.

[0069] In another exemplary embodiment of this application, to further improve the correction effect, different standard reference values ​​can be determined for different distance ranges. Specifically:

[0070] (1) For the first set distance range, using the first-principles software VASP (Vienna Ab-initioSimulation Package), several distance points are uniformly selected within the first set distance range. Density functional theory is used to determine the energy values ​​of short-range potential-deficient atom pairs at each distance point, thus obtaining standard reference values. For example, the first set distance range is 0.1 Å - 1 Å.

[0071] (2) For the second set distance range, the ZBL potential function is used to determine the energy value of the short-range potential energy insufficient atomic pair within the second set distance range, and a standard reference value is obtained. For example, the second set distance range is less than 0.1 Å.

[0072] Furthermore, the ZBL potential function can be expressed as:

[0073] .

[0074] In the formula, The energy values ​​of atoms i and j are determined by the ZBL potential function. The vacuum permittivity, Let i be the nuclear charge number of atom i. Let J be the nuclear charge number of atom j. For electron charge, The distance between atom i and atom j. As an intermediate quantity, As the independent variable, , For intermediate functions, It is the ratio of the interatomic distance to the intermediate quantity.

[0075] In another exemplary embodiment of this application, a transitional table potential is introduced by constructing a higher-order polynomial or cosine function. This application primarily uses a higher-order polynomial or cosine function, and uses the constructed higher-order polynomial or cosine function as a smooth transition function. The higher-order polynomial is represented as:

[0076] .

[0077] The cosine function is expressed as:

[0078] .

[0079] Based on the higher-order polynomials or cosine functions obtained above, the tabular potential constructed in this application can be expressed as:

[0080] .

[0081] In the formula, The distance between atomic pairs For function values, This is the first endpoint of the transition interval. This is the second endpoint of the transition interval. The potential function energy before correction. The ZBL potential function energy is... List the potential energy. Let be the distance between atom i and atom j.

[0082] In another exemplary embodiment of this application, a new readable potential function file can be obtained by using the Python 3.10 platform and a self-written potential function generation program based on libraries such as numpy, pandas, and scipy, combined with a list potential.

[0083] In another exemplary embodiment of this application, in order to accurately describe the equilibrium properties and the short-range interactions required for high-energy collisions, a modified potential function is obtained that can be used to additionally describe short-range interactions. This embodiment uses the molecular dynamics software Lammps with the modified molecular dynamics potential function to simulate the equilibrium properties and high-energy collisions of the material, or to simulate the material properties and required scenarios. Based on the simulation results, it can be demonstrated that this application can achieve custom modifications to specific elements in the general potential function, thereby enabling the potential function to describe short-range interactions and expanding the scope of its application.

[0084] Based on the above description, compared with the prior art, the method for short-range correction of the molecular dynamics potential function provided in this application has the following advantages:

[0085] 1) This application can perform energy correction on potential functions with insufficient short-range repulsive potential energy based on the calculation results of first-principles calculations and ZBL potential functions, thereby realizing the simulation of short-range interactions under high-energy collisions using basic potential functions.

[0086] 2) This application optimizes the energy transition range for different atom pairs separately. Compared with the traditional simple addition method of ZBL potential functions, it takes into account the differences between different atom pairs and is based on first-principles data, which makes the description of short-range interactions of potential functions more accurate and has practical significance for material irradiation simulation.

[0087] 3) The potential function file generated by the optimization method used in this application can be directly read by molecular dynamics simulation software, which has strong transferability and facilitates the simulation.

[0088] In an exemplary embodiment, the processing flow of the method provided in this application is described using the modification of the ReaxFF potential function, which accurately describes the equilibrium state properties of a material (such as graphite), as an example. Specifically:

[0089] S1. Select the ReaxFF potential function according to the scenario to be simulated.

[0090] S2. Calculate the potential energy and force of all atomic pairs at different distances using the ReaxFF potential function, DFT and ZBL potential functions respectively, and obtain the potential energy vs. distance curves between different atomic pairs.

[0091] S3. Find the lowest potential energy point for each atom pair based on the potential energy versus distance curve. In this embodiment, the equilibrium position of the carbon atom-carbon atom pair is around 1.25 Å. Simultaneously, the potential energy within 1.0 Å is more than 50% less than the DFT calculation result, indicating that the carbon atom pair has insufficient short-range potential energy. Figure 3 As shown. Then save the potential energy data of carbon atom pairs in the range of 0-1.6 Å.

[0092] S4. Using the first-principles software VASP, select 200 distance points evenly distributed within a distance range of 0.1-1.0 Å. Calculate the potential energy at each distance point for the atom pairs with insufficient short-range potential energy in step S3. For distance ranges less than 0.1 Å, use the ZBL potential function to calculate the potential energy of different atom pairs.

[0093] S5. By constructing a cosine function, a transitional potential is introduced. This potential is then added to the original potential function (i.e., the ReaxFF potential function) to achieve a smooth increase in short-range potential energy.

[0094] S6. By changing the different transition intervals of the list potentials, the error between the summed potential function energy and the first-principles (i.e., DFT) calculation value is minimized within a specified precision. This transition interval is used as the final action interval of the list potentials. A new readable potential function file is obtained through a self-written potential function generation program.

[0095] The calculated left and right endpoint values ​​of the transition interval (i.e., the first endpoint value) in this embodiment Second endpoint value (See Table 1) The optimal transition interval is found by calculating the minimum residual sum of squares. The formula for calculating the minimum residual sum of squares is:

[0096] .

[0097] In the formula, This represents the minimum sum of squared residuals. For the first principle, distance is The potential energy is calculated at that time. For the corrected potential function, the interatomic distance is... The potential energy is calculated at that time. The interatomic distance is The list format at that time. The original potential function is at a distance of The potential energy is calculated at that time. The original potential function is at a distance of The potential energy is calculated at that time. The ZBL potential function at a distance is The potential energy is calculated at that time. This is the number of data points for the standard reference value. Represents the differential operator. Represents potential energy Distance The derivative, Represents potential energy Distance The derivative, Represents potential energy Distance The derivative of .

[0098] Furthermore, the final potential energy expression can be obtained as follows:

[0099] In the formula, For the final potential energy, The interatomic distance is The list format at that time.

[0100] Interatomic forces are achieved by calculating the negative gradient of the interatomic potential energy. In this embodiment, the distance tolerance value for the potential is set to 10. -4 The tolerance value for the transition interval optimization process is set to 10. -12 .

[0101] Table 1. Transition range endpoints obtained from targeted optimization of carbon atom pairs.

[0102]

[0103] Figure 4 The potential energy versus distance curves calculated using the modified ReaxFF potential function are shown. Compared to the unmodified ReaxFF potential function, the modified ReaxFF potential function yields results closer to the DFT calculations within 1.0 Å (i.e., better agreement), with the numerical deviation reduced from 90% to less than 5%.

[0104] S7. Using the molecular dynamics software Lammps, a new potential function is used to simulate the equilibrium properties and high-energy collisions of materials such as graphite and diamond (the applicability of which depends on the original potential function). Ovito software is used to visualize and verify whether the modified potential function can accurately describe the equilibrium properties and the short-range interactions required for high-energy collisions. Successful verification yields a modified potential function that can be used to additionally describe short-range interactions. In this embodiment, high-energy collision simulations were performed on graphite. Figure 5 The relaxed graphite model is shown. A carbon atom at the center of the model is selected as the primary knock-on atom (PKA), which is emitted diagonally with a kinetic energy of 380 eV. The relationship between the kinetic energy of the PKA moving in the model and the number of simulation steps is shown in [reference needed]. Figure 6 In the ReaxFF potential function simulation, the PKA only transferred 20% of the kinetic energy in the material before moving out of the model, thus causing no damage to the graphite layered structure. Figure 7 As shown. Figure 7 Part (a) is a schematic diagram of the motion positions of PKA atoms under the ReaxFF potential function simulation. Figure 7Part (b) is a schematic diagram of the graphite structure change under the ReaxFF potential function simulation. Under the modified ReaxFF potential function simulation, the PKA transfers 100% of its kinetic energy during the collision and eventually stops within the material. Figure 8 It can be seen that disorder and atomic bonding occur between graphite layers, causing irradiation damage. This indicates that ReaxFF cannot simulate high-energy collisions, while the modified ReaxFF potential function can simulate the damage caused by high-energy collisions under irradiation. The newly modified potential function has been successfully verified and can be used for subsequent irradiation simulation of graphite materials. Figure 8 Part (a) is a schematic diagram of the motion positions of PKA atoms under the simulation of the modified ReaxFF potential function. Figure 8 Part (b) is a schematic diagram of the graphite structure change under the simulation of the modified ReaxFF potential function.

[0105] This application also provides an application scenario in which the above-described method for short-range correction of the molecular dynamics potential function is applied. Specifically, the method for short-range correction of the molecular dynamics potential function provided in this embodiment can be applied in a content distribution scenario. The content distribution scenario includes a content production stage, a content processing chain, and a content distribution stage; the molecular dynamics potential function to be corrected enters the content processing chain from the content production stage, obtains corresponding content features through human-machine collaboration, and then enters the downstream content distribution stage. The method for short-range correction of the molecular dynamics potential function provided in this embodiment belongs to the machine simulation stage in the content processing chain. Specifically, in the content processing chain process targeting the molecular dynamics potential function to be corrected, the simulation of the material irradiation damage process can be achieved based on a collaborative approach of machine simulation and human simulation.

[0106] In one exemplary embodiment, a computer device is provided, which may be a server or a terminal, and its internal structure diagram may be as follows. Figure 9As shown, this computer device includes a processor, memory, input / output (I / O) interfaces, and a communication interface. The processor, memory, and I / O interfaces are connected via a system bus, and the communication interface is also connected to the system bus via the I / O interfaces. The processor provides computational and control capabilities. The memory includes non-volatile storage media and internal memory. The non-volatile storage media stores the operating system, computer programs, and a database. The internal memory provides the environment for the operating system and computer programs stored in the non-volatile storage media. The database stores corrected molecular dynamics potential function files. The I / O interfaces are used for information exchange between the processor and external devices. The communication interface is used for communication with external terminals via a network connection. When executed by the processor, the computer program implements a method for short-range correction of molecular dynamics potential functions.

[0107] Those skilled in the art will understand that Figure 9 The structures shown are merely block diagrams of some structures related to the present application and do not constitute a limitation on the computer device to which the present application is applied. Specific computer devices may include more or fewer components than shown in the figures, or combine certain components, or have different component arrangements. In an exemplary embodiment, a computer device is provided, including a memory and a processor. The memory stores a computer program, and the processor executes the computer program to implement the steps in the above-described method embodiments.

[0108] In one exemplary embodiment, a computer-readable storage medium is provided storing a computer program that, when executed by a processor, implements the steps in the above-described method embodiments.

[0109] In one exemplary embodiment, a computer program product is provided, including a computer program that, when executed by a processor, implements the steps in the above-described method embodiments.

[0110] It should be noted that the user information (including but not limited to user device information, user personal information, etc.) and data (including but not limited to data used for analysis, data stored, data displayed, etc.) involved in this application are all information and data authorized by the user or fully authorized by all parties, and the collection, use and processing of the relevant data must comply with relevant regulations.

[0111] Those skilled in the art will understand that all or part of the processes in the above embodiments can be implemented by a computer program instructing related hardware. The computer program can be stored in a non-volatile computer-readable storage medium. When executed, the computer program can include the processes of the embodiments described above. Any references to memory, databases, or other media used in the embodiments provided in this application can include at least one of non-volatile and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetic random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. By way of illustration and not limitation, RAM can take many forms, such as Static Random Access Memory (SRAM) or Dynamic Random Access Memory (DRAM).

[0112] The databases involved in the embodiments provided in this application may include at least one type of relational database and non-relational database. Non-relational databases may include, but are not limited to, blockchain-based distributed databases. The processors involved in the embodiments provided in this application may be general-purpose processors, central processing units, graphics processing units, digital signal processors, programmable logic devices, quantum computing-based data processing logic devices, etc., and are not limited to these.

[0113] The technical features of the above embodiments can be combined in any way. For the sake of brevity, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0114] This document uses specific examples to illustrate the principles and implementation methods of this application. The descriptions of the above embodiments are only for the purpose of helping to understand the methods and core ideas of this application. Furthermore, those skilled in the art will recognize that, based on the ideas of this application, there will be changes in the specific implementation methods and application scope. Therefore, the content of this specification should not be construed as a limitation of this application.

Claims

1. A method of short-range correction of a molecular dynamics potential function, characterized by, The method for short-range correction of the molecular dynamics potential function comprises the following steps: According to the simulated material irradiation damage scene, select the molecular dynamics potential function to be corrected; Determine the energy values of all atomic pairs at different distances by using the molecular dynamics potential function to be corrected, density functional theory, and ZBL potential function, to obtain the energy curves between different atomic pairs; the energy values include potential energy values and force values; Determine the minimum potential energy point based on the energy curves, and take the distance corresponding to the minimum potential energy point as the ideal equilibrium distance of the atomic pair; Within the range less than the ideal equilibrium distance, find the atomic pair whose potential energy value determined by using the molecular dynamics potential function to be corrected is less than the set proportion of the DFT calculation value, and take the found atomic pair as the short-range potential energy deficient atomic pair, and record the energy values of the short-range potential energy deficient atomic pair; the DFT calculation value is the energy value of the atomic pair determined by using the density functional theory; Construct a smooth transition function, and construct a list potential based on the smooth transition function; Add the list potential to the molecular dynamics potential function to be corrected to obtain a combined molecular dynamics potential function; Determine the energy values of the short-range potential energy deficient atomic pair by using the combined molecular dynamics potential function, to obtain a correction value; Determine whether the error between the correction value and the standard reference value reaches the minimum within the specified accuracy range, to obtain a judgment result; When the judgment result is yes, take the combined molecular dynamics potential function as the corrected molecular dynamics potential function; When the judgment result is no, change the transition interval of the list potential, take the list potential with the changed transition interval as a new list potential, return to the step of adding the list potential to the molecular dynamics potential function to be corrected to obtain a combined molecular dynamics potential function, until the error between the correction value and the standard reference value reaches the minimum within the specified accuracy range, and take the combined molecular dynamics potential function as the corrected molecular dynamics potential function.

2. The method of short-range correcting a molecular dynamics potential function of claim 1, wherein, The set proportion is 50%.

3. The method of short-range correcting a molecular dynamics potential function of claim 1, wherein, Determine the energy values of all atomic pairs at different distances by using the molecular dynamics potential function to be corrected, density functional theory, and ZBL potential function, to obtain the energy curves between different atomic pairs, and then further comprise the following steps: Draw the energy curves between different atomic pairs in a graph by using a drawing software origin.

4. The method of short-range correcting a molecular dynamics potential function of claim 1, wherein, Determine different standard reference values for different distance ranges, specifically comprising the following steps: For a first set distance range, use a first principle software VASP to uniformly select a plurality of distance points within the first set distance range, use density functional theory to determine the energy values of the short-range potential energy deficient atomic pair at each distance point, and obtain the standard reference value; For a second set distance range, use a ZBL potential function to determine the energy values of the short-range potential energy deficient atomic pair within the second set distance range, and obtain the standard reference value.

5. The method of short-range correcting a molecular dynamics potential function of claim 4, wherein, The first set distance range is 0.1 Å-1 Å; and the second set distance range is less than 0.1 Å.

6. The method of short-range correcting a molecular dynamics potential function of claim 4, wherein, The expression of the ZBL potential function is: ； wherein Eij is the energy value of atom i and atom j determined for the ZBL potential function, ε0 is the vacuum permittivity, Zi is the nuclear charge number of atom i, Zj is the nuclear charge number of atom j, e is the elementary charge, rij is the distance between atom i and atom j, is an intermediate quantity, is an argument, , is an intermediate function, is the ratio of the interatomic distance and the intermediate quantity.

7. The method of short-range correcting a molecular dynamics potential function of claim 1, wherein, Construct a smooth transition function, specifically comprising the following steps: construct a high-order polynomial or a cosine function, and use the constructed high-order polynomial or cosine function as the smooth transition function.

8. The method of short-range correcting a molecular dynamics potential function of claim 7, wherein, The high-order polynomial is expressed as: ； The cosine function is expressed as: ； The list potential is expressed as: ； wherein is the distance between the pair of atoms, is the function value, is the first end value of the transition interval, is the second end value of the transition interval, is the potential function energy before correction, is the ZBL potential function energy, is the list potential energy, is the distance between atom i and atom j.

9. A computer device comprising: A memory, a processor, and a computer program stored on the memory and executable on the processor, wherein the processor executes the computer program to implement the method for short-range correction of a molecular dynamics potential function according to any one of claims 1-8.

10. A computer-readable storage medium having stored thereon a computer program, characterized in that, The computer program is executed by the processor to implement the method for short-range correction of a molecular dynamics potential function according to any one of claims 1-8.

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