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

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.