Molecular dynamics studies on neural network ab initio potential energy surfaces

Abstract

Scope and Method of Study: The use of NN methods in potential energy surface developments of three different systems: HONO, BeH + H2 → BeH2 + H , and HOOH.

Findings and Conclusions: Findings and Conclusions: The neural network method has been employed to construct three analytic ab initio potential energy surfaces for three different chemical reactions, which are nitrous acid (HONO), BeH + H2, and hydrogen peroxide (HOOH). Molecular dynamics studies are then executed on each surface to investigate the chemical reaction. Two different sampling techniques are used to sample data: novelty sampling and gradient sampling. These two techniques have been successfully used to sample configurations for the investigated molecular systems. Once a sufficient number of configurations is collected, the potential energy surface is constructed, and classical molecular dynamics can be easily utilized to simulate the chemical reactions in gas phase. From these studies, the neural network method is concluded to be a very promising method in theoretical reaction dynamics investigations because of its computational advantage and excellent fitting accuracy.