Exchange monte carlo for molecular simulations with monoelectronic hamiltonians.
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.
Calvo
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Laboratoire de Physique Quantique, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, F31062 Toulouse Cedex, France.
Spiegelman
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