Quantum correction to the pair distribution function

V. A. Levashov, S. J L Billinge, Michael Thorpe

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules using Monte Carlo or Molecular Dynamics simulations. We establish the basis for this approximation using a diatomic molecule described by a Morse potential. The correction should significantly improve the agreement between modeled and experimental data, and facilitate conclusions about inter- and intra-molecular motion and flexibility. We describe a similar approach to obtain the energy and the specific heat.

Original languageEnglish (US)
Pages (from-to)1865-1882
Number of pages18
JournalJournal of Computational Chemistry
Volume28
Issue number11
DOIs
StatePublished - Aug 1 2007

Keywords

  • Flexible molecules
  • Pair distribution function
  • Quantum corrections

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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