A comparison of Car-Parrinello and Born-Oppenheimer generalized valence bond molecular dynamics

Douglas A. Gibson, Irina V. Ionova, Emily A. Carter

Research output: Contribution to journalArticle

54 Scopus citations

Abstract

Two methods for performing ab initio molecular dynamics using a generalized valence bond electronic wave function are compared: the Car-Parrinello and Born-Oppenheimer approaches. These techniques differ in how they generate a new electronic wave function at each time step. In the Car-Parrinello scheme, the wave function parameters are propagated as classical degrees of freedom, while in the Born-Oppenheimer scheme the equations describing the wave function are solved at each time step. It is found that trajectories obtained utilizing the Born-Oppenheimer approach are both more accurate and less costly than their Car-Parrinello counterparts for wave functions expressed in terms of atom-centered basis sets.

Original languageEnglish (US)
Pages (from-to)261-267
Number of pages7
JournalChemical Physics Letters
Volume240
Issue number4
DOIs
StatePublished - Jun 30 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'A comparison of Car-Parrinello and Born-Oppenheimer generalized valence bond molecular dynamics'. Together they form a unique fingerprint.

  • Cite this