title: 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.
authors.affiliation: Institut für Physik, Humboldt Universität zu Berlin, Zum grossen Windkanal 6, 12489, Berlin, Germany; Institute for Biocomputation and Physics of Complex Systems BIFI, Universidad de Zaragoza C/ Mariano Esquillor, 50018, Zaragoza, Spain; Instituto de Química Física Rocasolano (CSIC), C/ Serrano 119, 28006, Madrid, Spain.
authors.forename: Pablo
authors.initials: P
authors.lastname: García-Risueño
authors.forename: Joseba
authors.initials: J
authors.lastname: Alberdi-Rodriguez
authors.forename: Micael J T
authors.initials: MJ
authors.lastname: Oliveira
authors.forename: Xavier
authors.initials: X
authors.lastname: Andrade
authors.forename: Michael
authors.initials: M
authors.lastname: Pippig
authors.forename: Javier
authors.initials: J
authors.lastname: Muguerza
authors.forename: Agustin
authors.initials: A
authors.lastname: Arruabarrena
authors.forename: Angel
authors.initials: A
authors.lastname: Rubio
mesh_terms: D000465:Algorithms; D002621:Chemistry / Q000379:methods*; D003198:Computer Simulation; D016012:Poisson Distribution; D011789:Quantum Theory
keywords: Hartree potential; Poisson solver; charge density; conjugate gradients; fast multipole method; interpolating scaling functions; linear scaling; multigrid; parallel fast Fourier transform; parallelization