Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians

Details Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians

2002-03-04

arxiv.org/abs/cond-mat/0203064v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.89.266401

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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