Integrating the Car-Parrinello equations. II. Multiple time scale techniques

Mark Tuckerman, Michele Parrinello

Research output: Contribution to journalArticle

Abstract

In this paper, new techniques for integrating the Car-Parrinello equations based on multiple time scale methodology are presented. The formalism of multiple time scale methodology based on operator factorizations of the classical Liouville propagator is reviewed. It is shown how the techniques are applied to Car-Parrinello for use with the velocity Verlet and Gaussian dynamics schemes presented in the preceding paper [M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1302 (1994)], and a detailed discussion is presented of how a reference system for Car-Parrinello simulations may be chosen. It is shown that the use of such techniques can save up to a factor of 5-10 in cpu time over the standard methods.

Original languageEnglish (US)
Pages (from-to)1316-1329
Number of pages14
JournalThe Journal of chemical physics
Volume101
Issue number2
StatePublished - 1994

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Railroad cars
methodology
reference systems
Factorization
factorization
Mathematical operators
formalism
operators
propagation
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Integrating the Car-Parrinello equations. II. Multiple time scale techniques. / Tuckerman, Mark; Parrinello, Michele.

In: The Journal of chemical physics, Vol. 101, No. 2, 1994, p. 1316-1329.

Research output: Contribution to journalArticle

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