On the Correlation Potential in Frozen-Density Embedding Theory
نویسندگان
چکیده
منابع مشابه
Self-consistency in frozen-density embedding theory based calculations.
The bi-functional for the non-electrostatic part of the exact embedding potential of frozen-density embedding theory (FDET) depends on whether the embedded part is described by means of a real interacting many-electron system or the reference system of non-interacting electrons (see [Wesolowski, Phys. Rev. A. 77, 11444 (2008)]). The difference δΔF(MD)[ρ(A)]/δρ(A)(r), where ΔF(M...
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Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles--embedded wave functions are only auxiliary objects used to obtain stationary densities--w...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.0c00754