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

AutorGarcía-Risueño, Pablo; Alberdi, Juan M. ; Oliveira, Micael J. T.; Andrade, Xavier; Pippig, Michael; Muguerza, Javier; Arruabarrena, Agustín; Rubio, Angel
Palabras claveLinear scaling
Charge density
Hartree potential
Fast multipole method
Parallel fast fourier transform
Interpolating scaling functions
Conjugate gradients
Poisson solver
Fecha de publicación2014
CitaciónJournal of Computational Chemistry 35(6): 427-444 (2014)
ResumenWe 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.
Versión del editorhttp://dx.doi.org/10.1002/jcc.23487
Identificadoresdoi: 10.1002/jcc.23487
issn: 0192-8651
e-issn: 1096-987X
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