Density-Functional Theory of Surface Diffusion and Epitaxial Growth of Metals

Abstract

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growth conditions, DFT results are complemented by kinetic Monte Carlo simulations.