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Igor V. Abarenkov, Maksim A. Boyko and Peter V. Sushko Localized directed orbitals representing chemical bonds in ion-covalent crystals International Journal of Quantum Chemistry 113

Version of Record online: 6 DEC 2012 | DOI: 10.1002/qua.24367

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Clusters can be used as model of infinite crystal in electronic structure calculations, especially in the case of metal oxides, if they are embedded in a properly constructed potential. By introducing a new method for decomposing electron density of a crystal into contributions associated with pair-wise chemical bonds, this work suggests that relatively simple embedding potentials and small clusters can be sufficient to generate local orbitals that accurately represent bond orbitals in the infinite crystal.

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