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- W144726639 abstract "Abstract A rigorous analysis of the requirements on orbitals of subsystems in the context of Kohn–Sham density functional theory is presented. It is found that conventional constrained electron density formulations, which neglect explicit consideration of orthogonality requirements between subsystems, are exactly correct only in the limit of infinitely separated subsystems. A new method is suggested that takes into account strictly orthogonality constraints and perspectives for its practical implementation are discussed. The performed analysis also provides a practical method for including corrections to conventional methods that approximately compensate for nonorthogonality. It is also shown that the same considerations apply to wave function-in-DFT embedding schemes." @default.
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- W144726639 date "2012-01-01" @default.
- W144726639 modified "2023-09-24" @default.
- W144726639 title "On the Orthogonality of Orbitals in Subsystem Kohn–Sham Density Functional Theory" @default.
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- W144726639 doi "https://doi.org/10.1016/b978-0-444-59440-2.00003-x" @default.
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