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• W2801562020 abstract "The precise relationship between the exact expressions for the Kohn–Sham exchange-correlation potential, , deduced by Buijse, Baerends and Snijders and by Ryabinkin, Kohut and Staroverov is clarified. These two expressions differ nontrivially by a single term which in the former method generally involves the three-electron reduced density matrix, whereas in the latter approach the same term is expressed using the two-electron reduced density matrix at most. The link between the two expressions turns out to be the 1,3-contracted Schrödinger equation. An essential feature of these and other similar expressions for is that they produce different results in finite-basis-set calculations and become equivalent only in the basis-set limit." @default.
• W2801562020 created "2018-05-17" @default.
• W2801562020 creator A5064925546 @default.
• W2801562020 date "2018-04-19" @default.
• W2801562020 modified "2023-09-30" @default.
• W2801562020 title "Contracted Schrödinger equation and Kohn–Sham effective potentials" @default.
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• W2801562020 doi "https://doi.org/10.1080/00268976.2018.1463470" @default.
• W2801562020 hasPublicationYear "2018" @default.
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