Ab initio molecular dynamics simulations

Mark E. Tuckerman, P. Jeffrey Ungar, Tycho Von Rosenvinge, Michael L. Klein

Research output: Contribution to journalArticlepeer-review


Over the past decade, new simulation methodologies, such as the Car-Parrinello ab initio molecular dynamics technique, have become increasingly important as tools to study and characterize condensed phase molecular systems. We emphasize the versatility of these new approaches to simulation by reviewing selected applications to molecular crystals, liquids, and clusters, which highlight a range of interesting phenomena. The molecular crystals white phosphorus, nitromethane, and hydrogen chloride dihydrate exhibit molecular reorientation phenomena, methyl torsional motion, and proton-hopping events, respectively. We indicate how, in the latter examples, it is now possible to include quantum effects in the simulation of the proton motion. Ionic solvation and proton transport in water are used to illustrate the current status of simulations of liquid systems. The final topic in our survey deals with the possibility of including the quantum nature of nuclear motions into the simulation methodology of clusters.

Original languageEnglish (US)
Pages (from-to)12878-12887
Number of pages10
JournalJournal of physical chemistry
Issue number31
StatePublished - Aug 1 1996

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


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