Exchange Monte Carlo for molecular simulations with monoelectronic Hamiltonians

被引：12

作者：

Calvo, F ^{[1
]}

Spiegelman, F ^{[1
]}

机构：

[1] Univ Toulouse 3, Phys Quant Lab, IRSAMC, F-31062 Toulouse, France

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.89.266401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

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