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Exchange monte carlo for molecular simulations with monoelectronic hamiltonians.

Authors
  • Calvo, F
  • Spiegelman, F
Type
Published Article
Journal
Physical review letters
Publication Date
Dec 23, 2002
Volume
89
Issue
26
Pages
266401–266401
Identifiers
PMID: 12484841
Source
Medline
License
Unknown

Abstract

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to obtain the exact occupation numbers of the electronic levels at canonical equilibrium, and comparison is made with Fermi-Dirac statistics in infinite and finite systems. The effects of a nonzero electronic temperature on the thermodynamic properties of liquid silver and sodium clusters are presented.

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