Corrected effective medium method. V. Simplifications for molecular dynamics and Monte Carlo simulations

Abstract

We present the conceptual and formal simplifications of the recently developed corrected effective medium (CEM) theory that enable this theory to be used directly in molecular dynamics (MD) and Monte Carlo (MC) simulations of large systems, hence the acronym MD/MC-CEM. The essential idea involves adjustment of the CEM embedding functions to include approximately the original explicit correction for kinetic-exchange-correlation energy differences between the real system and the many atom–jellium systems used as the zeroth order model. Examples of this construction are provided for the Ni, Pd, Ar, and H/Pd(111) systems. Finally, a few brief applications of this method to large systems are provided. These include relaxation of metal surfaces, structure of pure Ni and mixed NiCu clusters, sticking of Cu on Cu(100), and the scattering of Ar from H covered Pd(111).