A search method for the minimum value of complex functions based on constrained regular patterns

A complex function, minimum value technology, applied in the field of fast complex function minimum value search, can solve problems such as reduced prediction ability, and achieve the effect of complete reaction channel, small change of single-step structure, and easy operation.

Inactive Publication Date: 2016-04-13
FUDAN UNIV
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  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] The purpose of the present invention is to provide a simple and universal potential energy surface function search method, which overcomes the shortcomings of the previous method that the prediction ability of the complex system of the high-dimensional potential energy surface is greatly reduced

Method used

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  • A search method for the minimum value of complex functions based on constrained regular patterns
  • A search method for the minimum value of complex functions based on constrained regular patterns
  • A search method for the minimum value of complex functions based on constrained regular patterns

Examples

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Effect test

Embodiment 1

[0048] C 4 h 6 Conformational changes of molecules under weathering. Using the first-principle density functional theory to describe the potential energy surface, a total of 30,000 steps were optimized (the number of times to calculate energy and force). The Monte Carlo temperature is set to 1000 Kelvin, ds is set to 0.4, and the upper limit of the number of NGs is 15. As a result, 13 different chemical substances were found in 151 Monte Carlo steps.

Embodiment 2

[0050] C 4 h 6 Conformational changes of molecules under weathering. Using the first-principle density functional theory to describe the potential energy surface, a total of 30,000 steps were optimized (the number of times to calculate energy and force). The Monte Carlo temperature is set to 1000 Kelvin, ds is set to 0.1, and the upper limit of the number of NGs is 45. Results In 94 Monte Carlo steps, 4 different chemical substances were found. Among them, the most stable reaction channels for the mutual transformation between the three species are as follows: figure 2 shown.

Embodiment 3

[0052] The potential energy surface is described by the Lenard-Jones potential function, and the energy minima of the system from 5 atoms to 100 atoms are studied. Its specific function form is: . The number of Monte Carlo steps is limited to 5000. The Monte Carlo temperature is set to 9000 Kelvin, ds is set to 0.6, and the upper limit of the number of NGs is 15. The results of comparing the search efficiency with the BH method are as follows: image 3 As shown, it can be seen from the comparison in the figure that the optimization efficiency of the present invention is obviously better than that of the BH method.

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Abstract

The invention belongs to the technical field of computational chemistry and physics, in particular to a search method for the minimum value of complex functions based on constrained regular patterns. The invention uses the input atomic coordinates, the known energy function of the potential energy surface, and the first-order derivative of the energy function to the coordinates to solve the atomic coordinates corresponding to the energy minimum. The steps are as follows: starting from a coordinate system corresponding to a minimum value, randomly generating and optimizing a constrained regular mode, by continuously adding a bias potential function in the direction of the mode and repeating the optimization of the energy minimum value, the potential energy surface can be crossed The purpose of the energy maximum value is to finally optimize the coordinate system corresponding to the new minimum value. The invention can quickly search for the effect of the global minimum value, is suitable for complex function systems, and has the function of searching for the optimal response channel. It can be used to traverse the potential energy surfaces of complex molecules and periodic crystal systems.

Description

technical field [0001] The invention belongs to the technical field of computational chemistry and physics, and specifically relates to a fast search method for the minimum value of complex functions, which can be used for traversing the potential energy surfaces of complex molecules and periodic crystal systems. Background technique [0002] Structure prediction and reaction path search, as the core tasks of contemporary chemical and physical computational simulation research, play an irreplaceable role in understanding and predicting the thermodynamic and kinetic properties of materials. Although molecular dynamics simulation has been widely used as a routine tool for searching potential energy surfaces and simulating chemical reaction processes, the predictive ability of this method is very limited when dealing with high-dimensional complex potential energy surface systems or chemical processes with high activation energies. system will drop significantly. Molecular dyna...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F17/15
Inventor 刘智攀商城
Owner FUDAN UNIV
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