Explicit reversible integrators for extended systems dynamics

Glenn J. Martyna, Mark Tuckerman, Douglas J. Tobias, Michael L. Klein

Research output: Contribution to journalArticle

Abstract

Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.

Original languageEnglish (US)
Pages (from-to)1117-1157
Number of pages41
JournalMolecular Physics
Volume87
Issue number5
StatePublished - Apr 10 1996

Fingerprint

integrators
Computer Simulation
Dynamical systems
Computer simulation
computerized simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Martyna, G. J., Tuckerman, M., Tobias, D. J., & Klein, M. L. (1996). Explicit reversible integrators for extended systems dynamics. Molecular Physics, 87(5), 1117-1157.

Explicit reversible integrators for extended systems dynamics. / Martyna, Glenn J.; Tuckerman, Mark; Tobias, Douglas J.; Klein, Michael L.

In: Molecular Physics, Vol. 87, No. 5, 10.04.1996, p. 1117-1157.

Research output: Contribution to journalArticle

Martyna, GJ, Tuckerman, M, Tobias, DJ & Klein, ML 1996, 'Explicit reversible integrators for extended systems dynamics', Molecular Physics, vol. 87, no. 5, pp. 1117-1157.
Martyna GJ, Tuckerman M, Tobias DJ, Klein ML. Explicit reversible integrators for extended systems dynamics. Molecular Physics. 1996 Apr 10;87(5):1117-1157.
Martyna, Glenn J. ; Tuckerman, Mark ; Tobias, Douglas J. ; Klein, Michael L. / Explicit reversible integrators for extended systems dynamics. In: Molecular Physics. 1996 ; Vol. 87, No. 5. pp. 1117-1157.
@article{8629d2a053dd43a194cdb9d8040c45a5,
title = "Explicit reversible integrators for extended systems dynamics",
abstract = "Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.",
author = "Martyna, {Glenn J.} and Mark Tuckerman and Tobias, {Douglas J.} and Klein, {Michael L.}",
year = "1996",
month = "4",
day = "10",
language = "English (US)",
volume = "87",
pages = "1117--1157",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "5",

}

TY - JOUR

T1 - Explicit reversible integrators for extended systems dynamics

AU - Martyna, Glenn J.

AU - Tuckerman, Mark

AU - Tobias, Douglas J.

AU - Klein, Michael L.

PY - 1996/4/10

Y1 - 1996/4/10

N2 - Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.

AB - Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.

UR - http://www.scopus.com/inward/record.url?scp=0000026966&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000026966&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000026966

VL - 87

SP - 1117

EP - 1157

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 5

ER -