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- W2020275881 abstract "With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized one-electron orbitals for periodic nonmetallic crystals which reflect their chemical nature. The orbitals are also used to build up the Hartree-Fock (HF) electron density of the entire crystals. Our method does not require usage and∕or modification of periodic electronic structure codes, and is instead based on the HF calculation of a sequence of finite clusters with subsequent application of a localization procedure to transform the HF canonical molecular orbitals. Two extreme cases of chemical bonding, ionic (MgO crystal) and covalent (Si crystal), are considered for which a number of known localization schemes are applied and compared. With some modifications our method can also be applied to nonperiodic nonmetallic systems as well. Our method can easily be reformulated for the Kohn-Sham orbitals of the density functional theory." @default.
- W2020275881 created "2016-06-24" @default.
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- W2020275881 date "2004-08-30" @default.
- W2020275881 modified "2023-10-01" @default.
- W2020275881 title "Comparison of localization procedures for applications in crystal embedding" @default.
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- W2020275881 doi "https://doi.org/10.1103/physrevb.70.075113" @default.
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