Solution of Poisson's equation for finite systems using plane wave methods

Details Solution of Poisson's equation for finite systems using plane wave methods Solution of Poisson's equation for finite systems using plane wave methods

2000-12-12

arxiv.org/abs/physics/0012024v1

Physics

Computational Physics

17 pages, 4 figures

Scientific paper

Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional theory code. Two basic methodologies are followed: calculation of correction terms, and imposition of a cut-off to the Coulomb potential. We conclude that these methods can be safely applied to finite or aperiodic systems with a reasonable control of speed and accuracy.

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