Abstract
It is shown that the computational effort involved in HF calculations can be considerably reduced by applying the following concepts: 1) the use of a localization operator for the direct determination of localized non-orthogonal HF orbitals, 2) the approximation of the interaction potential between different localization centres by a Hartree-like ansatz, 3) the successive calculation of many-body corrections to molecular properties such as the total energy. A numerical application to LiH layers and solid LiH is described.
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Stoll, H., Preuß, H. On the direct calculation of localized HF orbitals in molecule clusters, layers and solids. Theoret. Chim. Acta 46, 11–21 (1977). https://doi.org/10.1007/BF02401407
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DOI: https://doi.org/10.1007/BF02401407