Energy current on multi-body potential with dirac delta function

Abstract

In the many particle system, we define the local energy density in which energies are placed on the positions of particles using the Dirac delta functions and the local energy flux which satisfies the continuity equation with the local energy density according to Takesue's work. Energy current between particles due to interaction between particles appears. The derivation of the energy current between particles is extended to the case of the multi-body potential, which is employed to represent molecular geometries and lattice structures by the molecular dynamics simulation. We demonstrate the application of the energy current between particles to the adsorption of a hydrogen atom on a graphene with the modified Brenner reactive empirical bond order potential.