J. Phys. Condens. Matt. Abstract
Abstract
The field of ab initio molecular dynamics, in which finite temperature
molecular dynamics trajectories are generated with forces obtained from accurate
``on the fly'' electronic
structure calculations, 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 as well as to provide a broad survey of the state-of-the-art of the field
and showcase some of its capabilities. 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 are discussed. A number of example applications,
including liquid structure and dynamics and aqueous proton transport, are
presented in order to highlight some of the current capabilities of the
approach. Finally, advanced topics such as inclusion of nuclear quantum effects,
excited states, and scaling issues are addressed.