Determination of the interaction potential from the pair distribution function: An inverse Monte Carlo technique

被引：46

作者：

Almarza, NG ^{[1
]}

Lomba, E ^{[1
]}

机构：

[1] CSIC, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain

来源：

PHYSICAL REVIEW E | 2003年 / 68卷 / 01期

关键词：

D O I：

10.1103/PhysRevE.68.011202

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

In this work we present an efficient procedure to evaluate effective pair potentials compatible with "experimental" distribution functions using a Monte Carlo simulation scheme. Using computer simulation results for the pair distribution functions, we have applied the method to a Lennard-Jones fluid and to a model of liquid aluminum. In both cases the procedure was able to recover with high accuracy the actual interaction potential of the systems. Moreover, the procedure can easily incorporate additional information, for instance, thermodynamic properties, in order to improve the reliability of the results.

引用

页数：6

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