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

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

Content Provider	Semantic Scholar
Author	García-Risueño, Pablo Alberdi-Rodriguez, Joseba Oliveira, Micael J. T. Andrade, Xavier Pippig, Michael Muguerza, Javier Arruabarrena, Agustin Rubio, Angel
Copyright Year	2012
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.
File Format	PDF HTM / HTML
DOI	10.1002/jcc.23487
Alternate Webpage(s)	http://digital.csic.es/bitstream/10261/102613/1/survey%20of%20the%20parallel.pdf
Alternate Webpage(s)	https://arxiv.org/pdf/1211.2092v2.pdf
Alternate Webpage(s)	https://www.wikidata.org/entity/Q46409130
PubMed reference number	24249048
Alternate Webpage(s)	https://doi.org/10.1002/jcc.23487
Volume Number	35
Issue Number	6
Journal	Journal of Computational Chemistry
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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