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A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

Authors

  • Pablo García-Risueño,

    Corresponding author
    1. Institut für Physik, Humboldt Universität zu Berlin, Berlin, Germany
    2. Institute for Biocomputation and Physics of Complex Systems BIFI, Universidad de Zaragoza C/ Mariano Esquillor, Zaragoza, Spain
    3. Instituto de Química Física Rocasolano (CSIC), Madrid, Spain
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  • Joseba Alberdi-Rodriguez,

    1. Department of Computer Architecture and Technology, University of the Basque Country UPV/EHU, Donostia/San Sebastián, Spain
    2. Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility, Spanish node, University of the Basque Country UPV/EHU, Donostia/San Sebastián, Spain
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  • Micael J. T. Oliveira,

    1. Center for Computational Physics, University of Coimbra, Coimbra, Portugal
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  • Xavier Andrade,

    1. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts
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  • Michael Pippig,

    1. Department of Mathematics, Technische Universität Chemnitz, Chemnitz, Germany
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  • Javier Muguerza,

    1. Department of Computer Architecture and Technology, University of the Basque Country UPV/EHU, Donostia/San Sebastián, Spain
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  • Agustin Arruabarrena,

    1. Department of Computer Architecture and Technology, University of the Basque Country UPV/EHU, Donostia/San Sebastián, Spain
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  • Angel Rubio

    1. Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility, Spanish node, University of the Basque Country UPV/EHU, Donostia/San Sebastián, Spain
    2. Centro de Física de Materiales, CSIC-UPV/EHU-MPC and DIPC, Donostia/San Sebastián, Spain
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Abstract

We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance—in terms of both numerical complexity and accuracy—of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelizable routines have been implemented in a first-principle simulation code (Octopus) to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work. © 2013 Wiley Periodicals, Inc.

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