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Journal of Computational Chemistry
Article . 2013 . Peer-reviewed
License: Wiley Online Library User Agreement
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https://dx.doi.org/10.48550/ar...
Article . 2012
License: arXiv Non-Exclusive Distribution
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DBLP
Article . 2023
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A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

Authors: Pablo García-Risueño; Joseba Alberdi-Rodriguez; Micael J. T. Oliveira; Xavier Andrade; Michael Pippig; Javier Muguerza; Agustin Arruabarrena; +1 Authors

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

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.

Keywords

Conjugate gradients, Linear scaling, Parallelization, Hartree potential, FOS: Physical sciences, Parallel fast fourier transform, Multigrid, Computational Physics (physics.comp-ph), Interpolating scaling functions, Fast multipole method, Chemistry, Quantum Theory, Computer Simulation, Poisson solver, Poisson Distribution, Charge density, Physics - Computational Physics, Algorithms

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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23
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90
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