A local two-temperature model for electronic heat conduction in molecular dynamics simulations.

We present a local two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed implementation uses a master equation to perform local heat conduction of the electronic temperature eschewing the need to use a basis set to evaluate operators. This characteristic allows us to seamlessly couple the electronic heat conduction model with molecular dynamics codes without the need to introduce an auxiliary mesh. We implemented the methodology in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code and through multiple examples, we validated the methodology. We then study the effect of electron-phonon interaction in high energy irradiation simulations and the effect of laser pulse on metallic materials. We show that the electrons and phonons exchange energy properly, and the energy is conserved. The parallel performance and some aspects of the implementation are presented.