Optimal basis set for electronic structure calculations in periodic systems
Materials Science
2009-10-31 v1 Computational Physics
Abstract
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the Brillouin zone) basis set for the expansion of the electronic orbitals. Considerations from k.p-approximation theory help to understand the efficiency of the method. The accuracy and the convergence properties of the method as a function of the optimal basis set size are analysed for a test calculation on a 16-atom Na supercell.
Cite
@article{arxiv.cond-mat/0008383,
title = {Optimal basis set for electronic structure calculations in periodic systems},
author = {Sandro Scandolo and Jorge Kohanoff},
journal= {arXiv preprint arXiv:cond-mat/0008383},
year = {2009}
}
Comments
7 pages, 3 postscript figures, submitted to Phys. Rev. B