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- W2087638067 abstract "Abstract A charge transfer calculation which uses an explicit kinetic energy functional is reported. By combining the implicit Poisson equation (Andrew E. DePristo, Phy. Rev. A, 54, 3863 (1996)) with the Thomas–Fermi kinetic energy functional, we developed a new scheme to calculate charge transfer in a crystal system. The applicability of this scheme is investigated for S n O 2 crystals, where the variation of total charge in a muffin-tin sphere is analyzed as a function of lattice constant and the results of these analyses are compared with the exact result calculated by using the full potential augmented wave method. Our new scheme is found to predict correct direction of charge transfer." @default.
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- W2087638067 date "1998-09-01" @default.
- W2087638067 modified "2023-10-03" @default.
- W2087638067 title "A simplified charge transfer model: calculations using an explicit kinetic energy functional" @default.
- W2087638067 cites W1982664426 @default.
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- W2087638067 doi "https://doi.org/10.1016/s0925-8388(98)00613-6" @default.
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