Atom-Atom Interaction Potential from the Gaussian Quadrature Method and Classical Molecular Dynamics

Abstract

In previous papers the author reported the GQ (Gaussian quadrature) method of calculating the total electronic energy highly accurately with the use of Gaussian quadratures. It was also denoted that the total energy calculated by the GQ method is useful for classical molecular dynamics. This article summarizes classical molecular dynamics using the GQ method. Furthermore, the author performed classical molecular dynamics calculations for an energetic atom injected into a cluster composed of atoms using the atom-atom interaction potential calculated by the GQ method. Conventional high energy calculations, for instance, for nuclear materials consider sequential independent binary collisions solely between an incident atom and one of target atoms. However, the present molecular dynamics evaluates the interaction between an incident atom and many surrounding target atoms. The derived potential also differs from the binary potential between an incident atom and one target atom, even if the total interaction is derived by summing interactions between pairs.