Some comments on the construction of an orthonormal set of LCAO basis functions for crystals

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, , Citation T Ahlenius et al 1973 J. Phys. C: Solid State Phys. 6 1896 DOI 10.1088/0022-3719/6/11/016

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1 Univ. Uppsala, Sweden

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0022-3719/6/11/1896

Abstract

The non-orthogonality problem in the LCAO method for crystals is reviewed and discussed with particular emphasis on the properties of the eigenvalues of certain overlap matrices. A pilot calculation is carried out to demonstrate the numerical behaviour of these eigenvalues and related quantities when the atomic orbitals are of s- or p-type.

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10.1088/0022-3719/6/11/016