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• W2076216515 abstract "Using the fluctuation-dissipation theorem (FDT) in the context of density-functional theory (DFT), one can derive an exact expression for the ground-state correlation energy in terms of the frequency-dependent density response function. When combined with time-dependent density-functional theory, a new class of density functionals results that use approximations to the exchange-correlation kernel fxc as input. This FDT-DFT scheme holds promise to solve two of the most distressing problems of conventional Kohn-Sham DFT: (i) It leads to correlation energy functionals compatible with exact exchange, and (ii) it naturally includes dispersion. The price is a moderately expensive O(N6) scaling of computational cost and a slower basis set convergence. These general features of FDT-DFT have all been recognized previously. In this paper, we present the first benchmark results for a set of molecules using FDT-DFT beyond the random-phase approximation (RPA)-that is, the first such results with fxc not equal to 0. We show that kernels derived from the adiabatic local-density approximation and other semilocal functionals suffer from an ultraviolet catastrophe, producing a pair density that diverges at small interparticle distance. Nevertheless, dispersion interactions can be treated accurately if hybrid functionals are employed, as is demonstrated for He2 and HeNe. We outline constraints that future approximations to fxc should satisfy and discuss the prospects of FDT-DFT." @default.
• W2076216515 created "2016-06-24" @default.
• W2076216515 creator A5012778333 @default.
• W2076216515 creator A5048985003 @default.
• W2076216515 date "2005-04-22" @default.
• W2076216515 modified "2023-10-03" @default.
• W2076216515 title "Fluctuation-dissipation theorem density-functional theory" @default.
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• W2076216515 cites W1963895586 @default.
• W2076216515 cites W1967378539 @default.
• W2076216515 cites W1972992751 @default.
• W2076216515 cites W1973590575 @default.
• W2076216515 cites W1978365214 @default.
• W2076216515 cites W1981037321 @default.
• W2076216515 cites W1981368803 @default.
• W2076216515 cites W1981872991 @default.
• W2076216515 cites W1983852130 @default.
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• W2076216515 cites W1990277472 @default.
• W2076216515 cites W1990889695 @default.
• W2076216515 cites W1991029075 @default.
• W2076216515 cites W1993057167 @default.
• W2076216515 cites W1999994318 @default.
• W2076216515 cites W2002782616 @default.
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• W2076216515 cites W2006934103 @default.
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• W2076216515 cites W2069342338 @default.
• W2076216515 cites W2069572183 @default.
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• W2076216515 cites W2071853117 @default.
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• W2076216515 doi "https://doi.org/10.1063/1.1884112" @default.
• W2076216515 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15945671" @default.
• W2076216515 hasPublicationYear "2005" @default.
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