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Iterative stochastic subspace self-consistent field method

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Date

2017

Authors

Loos, Pierre-Francois
Rivail, Jean-Louis
Assfeld, Xavier

Journal Title

Journal ISSN

Volume Title

Publisher

Springer Verlag

Abstract

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.

Description

Keywords

Self-consistent field, Stochastic process, Divide & conquer, Parallel computing

Citation

URI

http://hdl.handle.net/1885/240630

Collections

ANU Research Publications

Source

Journal of Molecular Modeling

Type

Journal article

Book Title

Entity type

Access Statement

Open Access

License Rights

DOI

10.1007/s00894-017-3347-3

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1310.1146.pdf (7.43 MB)

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