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

Pablo García-Risueño1, Joseba Alberdi-Rodriguez, Micael J T Oliveira

  • 1Institut 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.

Journal of Computational Chemistry
|November 20, 2013
PubMed

Keywords:
Hartree potentialPoisson solvercharge densityconjugate gradientsfast multipole methodinterpolating scaling functionslinear scalingmultigridparallel fast Fourier transformparallelization

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