We show that it is possible with easy-to-program algorithms to reach spatial resolutions of the order of 108 grid points for computing the electric potential on 2D periodic lattices, such as the Si(111)7×7 surface. We have used a spectral Fourier technique and parallelized FFTs with OPEN_MP on SGI machines. This method can be easily extended to 3D.
|Original language||English (US)|
|Number of pages||9|
|Journal||Computer Physics Communications|
|State||Published - Aug 1 2003|
Bibliographical noteFunding Information:
We thank Paul Woodward for access to the Power Wall at LCSE, Renata Wentzcovitch for encouraging remarks, Shuxia, Zhang for technical assistance at MSI, Don Truhlar for helpful comments and Michel Beland from RQCHP for advice on OPEN_MP. Simulations have been made at the Minnesota Supercomputing Institute at Minneapolis and at CERCA at Montreal. This research has been financed by CRSNG Canada (Alain Vincent) and NSF and DOE (David Yuen). Xavier Thibert-Plante is a fellow of CRSNG Canada.
- Crystal lattice
- Poisson equation