DOI: 10.1063/1.447334. A unified formulation of the constant temperature molecular dynamics methods

A unified formulation of the constant temperature molecular dynamics methods

10.1063/1.447334

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

NosÃ©, S. (1984). A unified formulation of the constant temperature molecular dynamics methods. The Journal of Chemical Physics, 81(1), 511â519.

Authors 1

Shuichi Nosé (first)

References 27 Referenced 16,193

10.1063/1.439486 / J. Chem. Phys. (1980)
10.1103/PhysRevLett.45.1196 / Phys. Rev. Lett. (1980)
10.1063/1.328693 / J. Appl. Phys. (1981)
10.1080/00268978300102851 / Mol. Phys. (1983)
10.1103/PhysRevLett.50.1073 / Phys. Rev. Lett. (1983)
10.1103/PhysRevLett.50.1207 / Phys. Rev. Lett. (1983)
10.1063/1.444641 / J. Chem. Phys. (1983)
10.1080/00268978300102311 / Mol. Phys. (1983)
10.1103/PhysRevLett.51.670 / Phys. Rev. Lett. (1983)
10.1103/PhysRevB.28.2261 / Phys. Rev. B (1983)
10.1016/0301-0104(83)85235-5 / Chem. Phys. (1983)
10.1103/PhysRevA.22.1690 / Phys. Rev. A (1980)
10.1016/0009-2614(71)80281-6 / Chem. Phys. Lett. (1971)
10.1063/1.446137 / J. Chem. Phys. (1983)
10.1103/PhysRevLett.48.1818 / Phys. Rev. Lett. (1982)
10.1103/PhysRevB.28.1756 / Phys. Rev. B (1983)
10.1063/1.445195 / J. Chem. Phys. (1983)
10.1103/PhysRevA.28.1016 / Phys. Rev. A (1983)
10.1016/0301-0104(83)85065-4 / Chem. Phys. (1983)
10.1016/0375-9601(83)90256-6 / Phys. Lett. A (1983)
{'key': '2024021001034547100_r19'}
10.1063/1.1840726 / J. Chem. Phys. (1967)
10.1103/PhysRev.153.250 / Phys. Rev. (1967)
10.1103/PhysRevA.27.2201 / Phys. Rev. A (1983)
10.1016/0378-4371(83)90180-2 / Physica A (1983)
10.1080/00268978400100801 / Mol. Phys. (1984)
{'key': '2024021001034547100_r25'}

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:19 p.m.)
Indexed	8 minutes ago (Aug. 21, 2025, 7:22 a.m.)
Issued	41 years, 1 month ago (July 1, 1984)
Published	41 years, 1 month ago (July 1, 1984)
Published Print	41 years, 1 month ago (July 1, 1984)

Funders 0

None

BibTeX

@article{Nos__1984, title={A unified formulation of the constant temperature molecular dynamics methods}, volume={81}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.447334}, DOI={10.1063/1.447334}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nosé, Shuichi}, year={1984}, month=jul, pages={511–519} }

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