A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals

Details A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals

1998-03-31

arxiv.org/abs/cond-mat/9803379v1

Physics

Condensed Matter

15 Pages, LaTex, 1 postscript figure (included), to appear in Chem. Phys. Letters (1998)

Scientific paper

10.1016/S0009-2614(98)00028-1

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock ground-state energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it is demonstrated for sodium chloride, NaCl, using basis sets close to the Hartree-Fock limit. It is demonstrated that the Hartree-Fock band-structure can easily be recovered with the current approach and agrees with the one obtained from a more conventional Bloch-orbital-based calculation. It is argued that the advantage of the present approach lies in its capability to include electron correlation effects for crystalline insulators by means of well-established quantum chemical procedures.

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