Ab initio molecular orbital calculations on large lattice cluster models: Use of translational symmetry |
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Authors: | Tapani A. Pakkanen Juha Muilu |
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Affiliation: | (1) Department of Chemistry, University of Joensuu, P.O. Box 111, SF-80101 Joensuu, Finland |
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Abstract: | Summary Translational symmetry has been shown to be useful in the calculation of electronic structures of large lattice models. The number of unique integrals has been derived for cases of different dimensionality. For the unique integrals zero screening and approximation methods are described. The method has been applied to arrays of hydrogen atoms and to a zincblende surface model. When the size of the system is increased the translationally unique integrals are shown to become either zero or they can be calculated by simple coulombic approximations. |
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Keywords: | Translational symmetry Two-electron integrals Integral approximation Cluster model Hartree Fock method |
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