Quantum anharmonic densities of states using the Wang-Landau method

被引：81

作者：

Basire, M. ^{[1
]}

Parneix, P. ^{[1
]}

Calvo, F. ^{[2
]}

机构：

[1] Univ Paris 11, CNRS, Photophys Mol Lab, F-91405 Orsay, France

[2] Univ Lyon 1, LASIM, F-69622 Villeurbanne, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 08期

关键词：

D O I：

10.1063/1.2965905

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Wang-Landau sampling method is adapted to the calculation of quantum densities of states for fully coupled anharmonic systems. The accuracy of the method is illustrated against exact counting for two molecules with separable oscillators, namely, the Zundel complex H5O2+ and the Na-11 cluster. Application to the fully coupled naphthalene molecule (C10H8) reveals significant deviations in the finite temperature thermodynamical properties that are not captured by simple perturbation theory. There are no limitations in the size of the molecules that can be treated with this method. (c) 2008 American Institute of Physics.

引用

页数：4

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