A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé

doi:10.1063/1.447334

journal article Open Access Jul 01, 1984

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé

The Journal of Chemical Physics Vol. 81 No. 1 pp. 511-519 · AIP Publishing

View at Publisher Save 10.1063/1.447334

Abstract

Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)]; and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983)] are examined analytically via calculating the equilibrium distribution functions and comparing them with that of the canonical ensemble. Except for effects due to momentum and angular momentum conservation, method (1) yields the rigorous canonical distribution in both momentum and coordinate space. Method (2) can be made rigorous in coordinate space, and can be derived from method (1) by imposing a specific constraint. Method (3) is not rigorous and gives a deviation of order N−1/2 from the canonical distribution (N the number of particles). The results for the constant temperature–constant pressure ensemble are similar to the canonical ensemble case.

Keywords

Statistical physics Physics Quantum mechanics Mathematics Advanced Chemical Physics Studies Atomic and Molecular Physics, and Optics Physics and Astronomy Spectroscopy and Quantum Chemical Studies Quantum, superfluid, helium dynamics Mathematical analysis Molecular dynamics Monte Carlo method Space (punctuation) Classical mechanics Constant (computer programming) Mathematical physics Canonical ensemble Momentum (technical analysis) Distribution (mathematics) Grand canonical ensemble Angular momentum Microcanonical ensemble

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18,402

Citations

27

References

Details

Published: Jul 01, 1984
Vol/Issue: 81(1)
Pages: 511-519

Subjects

Physics and Astronomy

Authors

S

Shūichi Nosé

Division of Chemistry, National Research Council of Canada, Ottawa, Ontario, Canada, K1A OR6

Cite This Article

Shūichi Nosé (1984). A unified formulation of the constant temperature molecular dynamics methods. The Journal of Chemical Physics, 81(1), 511-519. https://doi.org/10.1063/1.447334

A unified formulation of the constant temperature molecular dynamics methods

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