Summary
Symmetric orthogonalisation is favourable to perform in momentum space, as this article will show. We have used a model of a body centered cubic lattice with 1s- and 2s-Slater orbitals centered at each atom site. Computer programs have been written to calculate the eigenvalues of the overlap matrix which play an important role in constructing symmetrically orthogonalised wavefunctions.
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Pohl, A., Calais, JL. Symmetric orthogonalisation in momentum space: A numerical study. Theoret. Chim. Acta 84, 475–487 (1993). https://doi.org/10.1007/BF01126611
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DOI: https://doi.org/10.1007/BF01126611