A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

Gábor Czakó, Alexey L. Kaledin, Joel M. Bowman

Research output: Contribution to journalArticle

62 Citations (Scopus)

Abstract

We report the implementation of a previously suggested method to constrain a molecular system to have mode-specific vibrational energy greater than or equal to the zero-point energy in quasiclassical trajectory calculations [J. M. Bowman, J. Chem. Phys. 91, 2859 (1989); W. H. Miller, J. Chem. Phys. 91, 2863 (1989)]. The implementation is made practical by using a technique described recently [G. Czakó and J. M. Bowman, J. Chem. Phys. 131, 244302 (2009)], where a normal-mode analysis is performed during the course of a trajectory and which gives only real-valued frequencies. The method is applied to the water dimer, where its effectiveness is shown by computing mode energies as a function of integration time. Radial distribution functions are also calculated using constrained quasiclassical and standard classical molecular dynamics at low temperature and at 300 K and compared to rigorous quantum path integral calculations.

Original languageEnglish
Article number164103
JournalJournal of Chemical Physics
Volume132
Issue number16
DOIs
Publication statusPublished - Apr 28 2010

ASJC Scopus subject areas

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

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