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Optimal basis set for electronic structure calculations in periodic systems

Sandro Scandolo·Jorge Kohanoff
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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.

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Sandro Scandolo, Jorge Kohanoff. 2000-08-25. Optimal basis set for electronic structure calculations in periodic systems. https://doi.org/10.1103/physrevb.62.15499

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