Phys. Rev. B 62, 15499–15504 (2000)Optimal basis set for electronic structure calculations in periodic systemsReceived 18 January 2000; published in the issue dated 15 December 2000 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 analyzed for a test calculation on a 16-atom Na supercell. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.62.15499
DOI:
10.1103/PhysRevB.62.15499
PACS:
71.15.Ap, 71.20.-b
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