First-principles simulation: ideas, illustrations and the CASTEP code

Abstract

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code. 1. Overview The simulator builds a model of a real system and explores its behaviour. The model is a mathematical one and the exploration is done on a computer, and in many ways simulation studies share the same mentality as experimental ones. However, in a simulation there is absolute control and access to detail, the ability to compute almost any observable, and given enough computer muscle, exact answers for the model. These strengths have been exploited for