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- W2019367617 abstract "The cyclic cluster model (CCM) was introduced earlier for defect calculations in the framework of semi-empirical quantum chemical methods with only two-centre interactions. The CCM represents a good balance between an approximate description of localized and extended states, offering most of the advantages of supercell methods at the cost of a molecular cluster calculation. This paper presents the adaptation of the CCM to an ab initio density functional Hamiltonian, incorporating the local density approximation, norm-conserving pseudopotentials and a Gaussian basis. Test results on perfect diamond cyclic clusters illustrate the advantages of the CCM." @default.
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- W2019367617 date "1997-11-03" @default.
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- W2019367617 title "Cyclic cluster model for calculating defects in solids using the local density approximation" @default.
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- W2019367617 doi "https://doi.org/10.1088/0953-8984/9/44/011" @default.
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