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• W1900515790 abstract "Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials." @default.
• W1900515790 created "2016-06-24" @default.
• W1900515790 creator A5053648717 @default.
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• W1900515790 date "2015-09-23" @default.
• W1900515790 modified "2023-09-30" @default.
• W1900515790 title "Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit" @default.
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• W1900515790 doi "https://doi.org/10.1063/1.4931160" @default.
• W1900515790 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26428992" @default.
• W1900515790 hasPublicationYear "2015" @default.
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