Symmetric orthogonalisation in momentum space: A numerical study |
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Authors: | Anna Pohl Jean-Louis Calais |
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Institution: | (1) Department of Quantum Chemistry, University of Uppsala, Box 518, S-751 21 Uppsala, Sweden |
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Abstract: | 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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Keywords: | Symmetric orthogonalisation Momentum space |
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