2024-03-28T23:53:19Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1026132016-10-20T09:08:00Zcom_10261_34com_10261_5com_10261_115com_10261_3col_10261_287col_10261_368
García-Risueño, Pablo
Alberdi, Juan M.
Oliveira, Micael J. T.
Andrade, Xavier
Pippig, Michael
Muguerza, Javier
Arruabarrena, Agustín
Rubio, Angel
2014-09-29T09:49:38Z
2014-09-29T09:49:38Z
2014
Journal of Computational Chemistry 35(6): 427-444 (2014)
http://hdl.handle.net/10261/102613
10.1002/jcc.23487
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.
eng
openAccess
Linear scaling
Parallelization
Charge density
Hartree potential
Fast multipole method
Parallel fast fourier transform
Interpolating scaling functions
Conjugate gradients
Multigrid
Poisson solver
A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations
artículo