Optimal basis set for electronic structure calculations in periodic systems

Details Optimal basis set for electronic structure calculations in periodic systems Optimal basis set for electronic structure calculations in periodic systems

2000-08-25

arxiv.org/abs/cond-mat/0008383v1

Physics

Condensed Matter

Materials Science

7 pages, 3 postscript figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.62.15499

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.

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