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Path integral molecular dynamics methods: Application to neon

✍ Scribed by Juan J. Morales; María J. Nuevo

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
649 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 No&-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.

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