Energy Current with Multi--body Interaction using Dirac Delta Function

TL;DR

This paper introduces a novel method to calculate energy currents in systems with multi-body interactions using Dirac delta functions, validated through molecular dynamics simulations of hydrogen on graphene.

Contribution

A new approach is proposed for computing energy currents in multi-body interaction systems, extending Takesue's method and applicable to complex molecular simulations.

Findings

Successfully calculated energy currents in multi-body systems.

Applied method to hydrogen adsorption on graphene.

Validated approach with molecular dynamics simulation.

Abstract

Energy density and energy flux was introduced along Takesue's method. Particle energies were localized at particle positions using Dirac delta function. The energy density was connected with the energy flux by continuity equation. New method was proposed to deal with multi--body interaction. Consequently, the energy current between particles could be calculated even if the multi--body interaction appeared. Moreover, An application to the molecular dynamics simulation of hydrogen adsorption on a graphene with modified Brenner reactive empirical bond order potential was demonstrated.