Basic concepts and trends in ab initio molecular dynamics

摘要

The field of ab initio molecular dynamics, in which finite temperature molecular dynamics trajectories are generated using forces obtained from electronic structure calculations performed "on the fly", is a rapidly evolving and growing technology that allows chemical processes in condensed phases to be studied in an accurate and unbiased way. This article is intended to present the basics of the ab initio molecular dynamics method and to highlight some recent trends. Beginning with a derivation of the method from the Born-Oppenheimer approximation, issues including the density functional representation of electronic structure, basis sets, calculation of observables, and the Car-Parrinello extended Lagrangian algorithm and extensions of the latter are discussed.