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

Journal Of Computational Chemistry 35, 427 - 444 (2014)

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

Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira, Xavier Andrade, Michael Pippig, Javier Muguerza, Agustin Arruabarrena, Angel Rubio

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 parallelisable routines have been implemented in the 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.

Additional Information

Download
Preprint - 1.08 MB
Doi
http://dx.doi.org/10.1002/jcc.23487
arxiv
http://arxiv.org/abs/1211.2092
Notes
The authors would like to express our gratitude to Jose Luis Alonso, David Cardamone, Ivo Kabadshow, Miguel Marques, and Ibai Gurrutxaga for support and illuminating advice. The authors acknowledge the PRACE Research Infrastructure resource Jugene based on Germany at Forschungszentrum J€ulich and Curie based in France at CEA. Additional computing resources were provided by the Red Espa~nola de Supercomputacion (RES). The authors specially acknowledge Laurent Nguyen, Serge Haddad, and the Curie supercomputer management committee for their support, as well as Heiko Appel for the help given with the Genius supercomputer in Garching.

Related Projects

Related Research Areas