Calculation of elementary diagrams using a Metropolis-like simulation method

被引：24

作者：

Labík, S ^{[1
]}

Gabrielová, H ^{[1
]}

Kolafa, J ^{[1
]}

Malijevsky, A ^{[1
]}

机构：

[1] Inst Chem Technol, Dept Phys Chem, CR-16628 Prague 6, Czech Republic

来源：

MOLECULAR PHYSICS | 2003年 / 101卷 / 08期

关键词：

D O I：

10.1080/0026897031000068596

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：

A method for the evaluation of higher order elementary diagrams is proposed. It utilizes symbolic algebra programming and automatic code generation. The method is used to calculate elementary diagrams for hard spheres up to the fifth. The obtained values are fitted to suitable functions of interparticle distance. The resulting truncated density expansion is compared with recent values of the bridge function calculated directly from the simulated pair distribution function. The method can be straightforwardly extended to hard-body systems and their mixtures.

引用

页码：1139 / 1146

页数：8

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