Optimal basis set for electronic structure calculations in periodic systems

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.

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

References in corpus (2)

• Solid molecular hydrogen: The Broken Symmetry Phase
• Dipole-quadrupole interactions and the nature of phase III of compressed hydrogen

Cited by in corpus (2)

• Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
• An efficient k.p method for calculation of total energy and electronic density of states