Chemistry Publications
Document Type
Article
Publication Date
4-19-2018
Volume
117
Issue
1
URL with Digital Object Identifier
https://doi.org/10.1080/00268976.2018.1463470
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.
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