Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids
Materials Science
2009-11-07 v1
Abstract
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is applicable to grids of any symmetry. In the limit of large systems it scales linearly with system size. Comparison with the finite difference approach shows that our method offers significant improvements in accuracy without loss of efficiency.
Keywords
Cite
@article{arxiv.cond-mat/0111322,
title = {Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids},
author = {Chris-Kriton Skylaris and Arash A. Mostofi and Peter D. Haynes and Chris J. Pickard and Mike C. Payne},
journal= {arXiv preprint arXiv:cond-mat/0111322},
year = {2009}
}
Comments
Standard Latex article format, 16 pages, 3 figures. Published in Computer Physics Communications vol.140 (2001) pp. 315-322