Complicated function minimal value searching method based on constrained regular pattern

Abstract

The invention belongs to the technical fields of computational chemistry and physics and particularly relates to a complicated function minimal value searching method based on a constrained regular pattern. In the complicated function minimal value searching method, an atomic coordinate corresponding to an energy minimal value is solved by virtue of the input atomic coordinate, a known potential energy surface energy function and a first-order derivative of the energy function corresponding to the coordinate. The method comprises the steps: starting from a coordinate system corresponding to one minimal value, carrying out optional generating and analyzing to obtain one constrained regular pattern, realizing a purpose of surpassing an energy maximal value of the potential energy surface by continuously adding bias potential functions and repeating optimizing of the energy minimal value, and finally obtaining the coordinate system corresponding to a new minimal value. The complicated function minimal value searching method based on the constrained regular pattern has the effect that the overall minimal values can be quickly searched, is suitable for complicated function systems, and meanwhile has a function of searching an optimal reaction channel. The complicated function minimal value searching method based on the constrained regular pattern can be used for traversing the potential energy surfaces of complicated 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...

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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

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