From silicon to RNA: The coming of age of ab initio molecular dynamics

Molecular dynamics is a very powerful tool for investigating the properties of complex many-body systems. Over the last ten years its scope has been greatly expanded by combining it with accurate first-principles calculations. This new methodology, which is called ab initio molecular dynamics, allows realistic simulations to be performed without adjustable parameters. This has led to enhanced reliability and predictive power and opened the way for the simulation of chemical processes in condensed phases. We describe here the principles on which ab initio molecular dynamics is based. We focus mainly on the more popular implementation, i.e. that based on density functional theory, plane wave expansion and pseudopotentials. We demonstrate its power by a survey of selected recent applications: a series of studies on the melting of silicon and on hydrogen-bonded systems, illustrative of two different fields, viz. materials science and physical chemistry. (C) 1997 Elsevier Science Ltd.