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On the correlation potential in Frozen-Density Embedding Theory

Published inJournal of Chemical Theory and Computation, vol. 16, no. 11, p. 6880-6885
Publication date2020
Abstract

The correlation functional Ec[ρ] known in Levy's constrained search formulation of density functional theory is also one of the components of the energy functional in Frozen-Density Embedding Theory (FDET) [Wesolowski, Phys. Rev. A, 77 (2008) 012504] if the embedded wavefunction has the single determinant form. The relation between the FDET energy and quantities available from an auxiliary system is derived. In the auxiliary system, Ec[ρ] and its functional derivative (correlation potential) are entirely neglected. The relation is exact up to the quadratic terms density changes caused by electron-electron correlation. It is discussed in view of its practical applica- tions in modelling electronic structure of embedded species.

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WESOLOWSKI, Tomasz Adam. On the correlation potential in Frozen-Density Embedding Theory. In: Journal of Chemical Theory and Computation, 2020, vol. 16, n° 11, p. 6880–6885. doi: 10.1021/acs.jctc.0c00754
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Journal ISSN1549-9618
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Creation10/11/2020 18:34:00
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