Ab initio calculation of the energy and structure of solids

Abstract

We review ab initio methods for calculating the energy and structure of solids based on density functional theory and pseudopotentials, and illustrate some of their recent successes. The ideas of Car and Parrinello for finding the fully relaxed self-consistent ground state are then discussed. Some problems that arise in applying these ideas to metals are pointed out, and a way of overcoming them is outlined. It is shown how the new techniques can be used to calculate the formation energy of the vacancy in simple metals, and results for the case of aluminium are summarized. Some remarks on the use of these techniques for defects in transition metals are offered.