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. Graphical Abstract Stochastic partition of the molecular orbitals.
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| http://dx.doi.org/10.1007/s00894-017-3347-3 | DOI Listing |
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