Efficient and accurate three-dimensional Poisson solver for surface problems.
We present a method that gives highly accurate electrostatic potentials for systems where we have periodic boundary conditions in two spatial directions but free boundary conditions in the third direction. These boundary conditions are needed for all kinds of surface problems. Our method has an O(N log N) computational cost, where N is the number of grid points, with a very small prefactor. This Poisson solver is primarily intended for real space methods where the charge density and the potential are given on a uniform grid.
Genovese
Luigi
L
Département de Recherche Fondamentale sur La Matière Condensée, SP2M/LSim, CEA-Grenoble, 38054 Grenoble Cedex 9, France. luigi.genovese@cea.fr
Deutsch
Thierry
T
Goedecker
Stefan
S