Atomistic modeling of metal surfaces under high electric fields: Direct coupling of electric fields to the atomistic simulations

We propose a novel tool to perform electrodynamics-molecular dynamics and electrodynamics-kinetic Monte Carlo simulations. The tool generates finite elements in- and outside the atomistic domain, uses them to solve a system of linear differential equations and offers the interface to output the results into atomistic simulations. The tool shows high tolerance against crystallographic orientation in the material and robustness against dynamic atomistic processes there.