Iterative stochastic subspace self-consistent field method

被引：0
|
作者：
Pierre-François Loos
Jean-Louis Rivail
Xavier Assfeld
机构：
[1] Université de Toulouse,Laboratoire de Chimie et Physique Quantiques
[2] Australian National University,Research School of Chemistry
[3] Université de Lorraine,Théorie
来源：
Journal of Molecular Modeling | 2017年 / 23卷
关键词：
Self-consistent field; Stochastic process; Divide & conquer; Parallel computing;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic “Divide & Conquer”-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily implemented in parallel. A detailed description of the algorithm is reported. We illustrate this new method on one-dimensional hydrogen chains and three-dimensional hydrogen clusters.
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