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Path integral molecular dynamics methods: Application to neon (1995)

Morales, Juan J. ; Nuevo, María J.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 16 (1995), S. 105-112

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Feynman's path integral formulation of quantum statistical mechanics, which has commonly been applied be Monte Carlo methods, is now also implemented by traditional molecular dynamics simulations of the microcanonical ensemble and in the Nosé-Hoover method simulating the isothermal-isobaric ensemble. In this article these two methods are applied to solid and liquid neon, in which quantum effects are not negligible. The validity of the procedure is shown by comparison with Monte Carlo and Brownian Dynamics computer simulations and with experiment. © 1995 by John Wiley & Sons, Inc.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540160109

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