Fast calculation of the density of states of a fluid by Monte Carlo simulations

被引:136
作者
Yan, QL [1 ]
de Pablo, JJ [1 ]
机构
[1] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA
关键词
D O I
10.1103/PhysRevLett.90.035701
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Two related methods are proposed to calculate the density of states of a fluid from Monte Carlo simulations. In contrast to previous approaches, which require that histograms be accumulated in a stochastic manner, the methods proposed here rely on evaluation of the instantaneous temperature. In the first method, the temperature is calculated from the gradient of the forces. In the second, it is estimated from the kinetic contribution to the total energy. The validity and usefulness of the new approaches are demonstrated by presenting results from simulations of a Lennard-Jones fluid. It is shown that the new methods are considerably faster than previously available techniques.
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页数:4
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