Path integral molecular dynamics methods: Application to neon

Path integral molecular dynamics methods: Application to neon

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 ens...

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Veröffentlicht in:Journal of computational chemistry 1995-01, Vol.16 (1), p.105-112
Hauptverfasser: Morales, Juan J., Nuevo, María J.
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description 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.
doi_str_mv 10.1002/jcc.540160109
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