Iterative stochastic subspace self-consistent field method

We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``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 th...

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Bibliographic Details
Published in:	arXiv.org
Main Authors:	Loos, Pierre-François, Jean-Louis Rivail, Assfeld, Xavier
Format:	Paper
Language:	English
Published:	Ithaca Cornell University Library, arXiv.org 03.08.2021
Subjects:	Algorithms Self consistent fields Subspace methods
ISSN:	2331-8422
Online Access:	Get full text
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Summary:	We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``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.
Bibliography:	SourceType-Working Papers-1 ObjectType-Working Paper/Pre-Print-1 content type line 50
ISSN:	2331-8422
DOI:	10.48550/arxiv.1310.1146