Talus - A quantum Monte Carlo modelling suite

被引：0
|
作者：
Stedman, ML [1 ]
Foulkes, WMC [1 ]
机构：
[1] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2BZ, England
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1998年 / 113卷 / 2-3期
关键词：
Monte Carlo; quantum Monte Carlo; variational Monte Carlo; diffusion Monte Carlo; variance minimisation; atoms;
D O I：
10.1016/S0010-4655(98)00087-3
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
We present the Talus Quantum Monte Carlo modelling suite of programs. The suite provides an extensible environment for the study of a diverse range of physical systems with several QMC algorithms. The overriding concern behind the design of the suite has been to enable new algorithms and, in particular, new systems to be studied with minimal implementation and testing overhead. To this end, we have designed the Monte Carlo and measurement functions to be independent of the actual wavefunction. We describe the main algorithms used, discuss the unusual features of the suite's implementation, and provide results for a simple test calculation. (C) 1998 Published by Elsevier Science B.V.
引用
收藏
页码：180 / 198
页数：19
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