A Customized 3D GPU Poisson Solver for Free BCs

Nazim Dugan, Luigi Genovese, Stefan Goedecker
Department of Physics, University of Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
arXiv:1211.5244 [physics.comp-ph] (22 Nov 2012)


   author={Dugan}, N. and {Genovese}, L. and {Goedecker}, S.},

   title={"{A Customized 3D GPU Poisson Solver for Free BCs}"},

   journal={ArXiv e-prints},




   keywords={Physics – Computational Physics, Condensed Matter – Materials Science},




   adsnote={Provided by the SAO/NASA Astrophysics Data System}


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A 3-dimensional GPU Poisson solver is developed for all possible combinations of free and periodic boundary conditions along the three directions. It is benchmarked for various grid sizes and different BCs and a significant performance gain is observed for problems including one or more free BCs. The GPU Poisson solver is also benchmarked against two different CPU implementations of the same method and a significant amount of acceleration of the computation is observed with the GPU version.
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