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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Vydáno v:arXiv.org
Hlavní autoři: Loos, Pierre-François, Jean-Louis Rivail, Assfeld, Xavier
Médium: Paper
Jazyk:angličtina
Vydáno: Ithaca Cornell University Library, arXiv.org 03.08.2021
Témata:
Algorithms
Self consistent fields
Subspace methods
ISSN:2331-8422
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Abstract 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.
AbstractList 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.
Author Jean-Louis Rivail
Assfeld, Xavier
Loos, Pierre-François
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Snippet We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``Divide \& Conquer''}-type approach. This new SCF...
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Self consistent fields
Subspace methods
Title Iterative stochastic subspace self-consistent field method
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