A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculations. (arXiv:1211.2092v1 [physics.comp-ph]):
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.
No comments:
Post a Comment