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A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations
Author(s) -
GarcíaRisueño Pablo,
AlberdiRodriguez Joseba,
Oliveira Micael J. T.,
Andrade Xavier,
Pippig Michael,
Muguerza Javier,
Arruabarrena Agustin,
Rubio Angel
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23487
Subject(s) - parallelizable manifold , computer science , poisson distribution , computational science , method of moments (probability theory) , algorithm , theoretical computer science , computer engineering , mathematics , statistics , estimator
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.