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Iterative stochastic subspace self-consistent field method

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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.

Stochastic partition of the molecular orbitals

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Notes

  1. In all the cases studied in the work, we have observed a smooth convergence of the SCF energy. Therefore, the curves reported in Figs. 6 and 7 can be easily extrapolated to the desired convergence threshold.

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Acknowledgments

PFL thanks the NCI National Facility for a generous grant of supercomputer time, and the Australian Research Council for funding (Grant DP140104071) and a Discovery Early Career Researcher Award (Grant DE130101441). XA would like to thank the Research School of Chemistry of the Australian National University for a visiting fellowship during the construction of this manuscript.

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Authors and Affiliations

  1. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, Toulouse, CNRS, UPS, France

    Pierre-François Loos

  2. Research School of Chemistry, Australian National University, Canberra, ACT, 2601, Australia

    Pierre-François Loos

  3. Théorie-Modélisation-Simulation, Université de Lorraine, CNRS SRSMC UMR 7565, Vandœuvre-lès-Nancy, 54506, France

    Jean-Louis Rivail & Xavier Assfeld

Authors
  1. Pierre-François Loos
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  2. Jean-Louis Rivail
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  3. Xavier Assfeld
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Corresponding author

Correspondence to Pierre-François Loos.

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Loos, PF., Rivail, JL. & Assfeld, X. Iterative stochastic subspace self-consistent field method. J Mol Model 23, 173 (2017). https://doi.org/10.1007/s00894-017-3347-3

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