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

2000/12/12 by Alberto Castro, Angel Rubio, Castro, Alberto +3 · 1 citation
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.physics/0012024

17 pages, 4 figures

arxiv created 2000/12/12 · arxiv updated 2009/12/01

Abstract

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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