Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

Mark Tuckerman, Bruce J. Berne, Glenn J. Martyna, Michael L. Klein

Research output: Contribution to journalArticle

Abstract

New path integral molecular dynamics (PIMD) and path integral hybrid Monte Carlo (PIHMC) algorithms are developed. It is shown that the use of a simple noncanonical change of variables that naturally divides the quadratic part of the action into long and short wavelength modes and multiple time scale integration techniques results in very efficient algorithms. The PIMD method also employs a constant temperature MD technique that has been shown to give canonical averages even for stiff systems. The new methods are applied to the simple quantum mechanical harmonic oscillator and to electron solvation in fluid helium and xenon. Comparisons are made with PIMC and the more basic PIMD and PIHMC methods.

Original languageEnglish (US)
Pages (from-to)2796-2808
Number of pages13
JournalThe Journal of chemical physics
Volume99
Issue number4
StatePublished - 1993

Fingerprint

Molecular dynamics
molecular dynamics
Helium
Xenon
Solvation
mechanical oscillators
Monte Carlo methods
Wavelength
Fluids
Electrons
xenon
harmonic oscillators
solvation
Monte Carlo method
helium
fluids
Temperature
wavelengths
electrons
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals. / Tuckerman, Mark; Berne, Bruce J.; Martyna, Glenn J.; Klein, Michael L.

In: The Journal of chemical physics, Vol. 99, No. 4, 1993, p. 2796-2808.

Research output: Contribution to journalArticle

Tuckerman, Mark ; Berne, Bruce J. ; Martyna, Glenn J. ; Klein, Michael L. / Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals. In: The Journal of chemical physics. 1993 ; Vol. 99, No. 4. pp. 2796-2808.
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