Ab initio molecular dynamics: Basic concepts, current trends and novel applications

Research output: Contribution to journalReview articlepeer-review


The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular dynamics (MD) 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 AIMD 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.

Original languageEnglish (US)
Pages (from-to)R1297-R1355
JournalJournal of Physics Condensed Matter
Issue number50
StatePublished - Dec 23 2002

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


Dive into the research topics of 'Ab initio molecular dynamics: Basic concepts, current trends and novel applications'. Together they form a unique fingerprint.

Cite this