Frozen density embedding with non-integer subsystems’ particle numbers
نویسندگان
چکیده
منابع مشابه
Excitation energies from frozen-density embedding with accurate embedding potentials.
We present calculations of excitation energies within the time-dependent density functional theory (TDDFT) extension of frozen-density embedding (FDE) using reconstructed accurate embedding potentials. Previous applications of FDE showed significant deviations from supermolecular calculations; our current approach eliminates one potential error source and yields excitation energies of generally...
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We have carried out a thorough benchmark of the frozen density-embedding (FDE) method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 nonadditive kinetic energy functionals, and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE and PW91 functionals coupled with the PW91k nonadditive kinetic energy functiona...
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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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We have extended the frozen-density embedding (FDE) scheme within density-functional theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] to include external magnetic fields and applied this extension to the nonrelativistic calculation of nuclear magnetic resonance (NMR) shieldings. This leads to a formulation in which the electron density and the induced current are calcula...
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s nad [ρ A ,ρ B ] and E xc nad [ρ A ,ρ B ] 5903 4.1.2. Spin-Density Generalization of T s nad [ρ A ,ρ B ] 5906 4.1.3. Linearization of the Functionals T s nad [ρ A ,ρ B ] and E xc nad [ρ A ,ρ B ] 5906 4.
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4868033