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arXiv · 1310.1146

Iterative stochastic subspace self-consistent field method

Pierre-François Loos·Jean-Louis Rivail·Xavier Assfeld
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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.

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Pierre-François Loos, Jean-Louis Rivail, Xavier Assfeld. 2013-10-04. Iterative stochastic subspace self-consistent field method. https://doi.org/10.1007/s00894-017-3347-3

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