A Particle-Particle, Particle-Density P3D algorithm for the calculation of electrostatic interactions of particles with slab-like geometry - Physics > Computational PhysicsReportar como inadecuado




A Particle-Particle, Particle-Density P3D algorithm for the calculation of electrostatic interactions of particles with slab-like geometry - Physics > Computational Physics - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

Abstract: We present a fast and accurate method to calculate the electrostatic energyand forces of interacting particles with the boundary conditions appropriate tosurfaces, i.e periodic in the two directions parallel to the surface and freein the perpendicular direction. In the spirit of the Ewald method the problemis divided into a short range and long range part. The charge densityresponsible for the long range part is represented by plane waves in theperiodic directions and by finite elements in the non-periodic direction. Ourmethod has computational complexity of ON g logN g with a very smallprefactor, where N g is the number of grid points.



Autor: S. Alireza Ghasemi, Alexey Neelov, Stefan Goedecker

Fuente: https://arxiv.org/







Documentos relacionados