Iterative stochastic subspace self-consistent field method

Pierre François Loos; Jean Louis Rivail; Xavier Assfeld

doi:10.1007/s00894-017-3347-3

Iterative stochastic subspace self-consistent field method

Pierre François Loos^*, Jean Louis Rivail, Xavier Assfeld

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	173
Journal	Journal of Molecular Modeling
Volume	23
Issue number	6
DOIs	https://doi.org/10.1007/s00894-017-3347-3
Publication status	Published - 1 Jun 2017

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title = "Iterative stochastic subspace self-consistent field method",

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.",

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

author = "Loos, {Pierre Fran{\c c}ois} and Rivail, {Jean Louis} and Xavier Assfeld",

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AU - Loos, Pierre François

AU - Rivail, Jean Louis

AU - Assfeld, Xavier

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N2 - 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.

AB - 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.

KW - Divide & conquer

KW - Parallel computing

KW - Self-consistent field

KW - Stochastic process

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JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

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Iterative stochastic subspace self-consistent field method

Abstract

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