Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems

Mark Tuckerman, Yi Liu, Giovanni Ciccotti, Glenn J. Martyna

Research output: Contribution to journalArticle

Abstract

The recently introduced statistical theory of non-Hamiltonian systems was applied to develop a procedure for constructing an appropriate generalization of Hamiltonian phase space analysis. By combining the invariant measure, the conservation laws and a careful reduction of the phase space to the irreducible set, the partition function of these systems was properly constructed. Applications of the new formalism to isothermal isobaric MD, canonical MD, and systems with holonomic and nonholomonic, showed that the approach is capable of predicting nontrivial phase space distributions.

Original languageEnglish (US)
Pages (from-to)1678-1702
Number of pages25
JournalJournal of Chemical Physics
Volume115
Issue number4
DOIs
StatePublished - Jul 22 2001

Fingerprint

Hamiltonians
Molecular dynamics
Conservation
molecular dynamics
conservation laws
partitions
formalism

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Non-Hamiltonian molecular dynamics : Generalizing Hamiltonian phase space principles to non-Hamiltonian systems. / Tuckerman, Mark; Liu, Yi; Ciccotti, Giovanni; Martyna, Glenn J.

In: Journal of Chemical Physics, Vol. 115, No. 4, 22.07.2001, p. 1678-1702.

Research output: Contribution to journalArticle

@article{64fabc8f72a44082ae6c4827e7e9adf5,
title = "Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems",
abstract = "The recently introduced statistical theory of non-Hamiltonian systems was applied to develop a procedure for constructing an appropriate generalization of Hamiltonian phase space analysis. By combining the invariant measure, the conservation laws and a careful reduction of the phase space to the irreducible set, the partition function of these systems was properly constructed. Applications of the new formalism to isothermal isobaric MD, canonical MD, and systems with holonomic and nonholomonic, showed that the approach is capable of predicting nontrivial phase space distributions.",
author = "Mark Tuckerman and Yi Liu and Giovanni Ciccotti and Martyna, {Glenn J.}",
year = "2001",
month = "7",
day = "22",
doi = "10.1063/1.1378321",
language = "English (US)",
volume = "115",
pages = "1678--1702",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

TY - JOUR

T1 - Non-Hamiltonian molecular dynamics

T2 - Generalizing Hamiltonian phase space principles to non-Hamiltonian systems

AU - Tuckerman, Mark

AU - Liu, Yi

AU - Ciccotti, Giovanni

AU - Martyna, Glenn J.

PY - 2001/7/22

Y1 - 2001/7/22

N2 - The recently introduced statistical theory of non-Hamiltonian systems was applied to develop a procedure for constructing an appropriate generalization of Hamiltonian phase space analysis. By combining the invariant measure, the conservation laws and a careful reduction of the phase space to the irreducible set, the partition function of these systems was properly constructed. Applications of the new formalism to isothermal isobaric MD, canonical MD, and systems with holonomic and nonholomonic, showed that the approach is capable of predicting nontrivial phase space distributions.

AB - The recently introduced statistical theory of non-Hamiltonian systems was applied to develop a procedure for constructing an appropriate generalization of Hamiltonian phase space analysis. By combining the invariant measure, the conservation laws and a careful reduction of the phase space to the irreducible set, the partition function of these systems was properly constructed. Applications of the new formalism to isothermal isobaric MD, canonical MD, and systems with holonomic and nonholomonic, showed that the approach is capable of predicting nontrivial phase space distributions.

UR - http://www.scopus.com/inward/record.url?scp=0035933983&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035933983&partnerID=8YFLogxK

U2 - 10.1063/1.1378321

DO - 10.1063/1.1378321

M3 - Article

VL - 115

SP - 1678

EP - 1702

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

ER -