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• W3201943919 abstract "In this communication, we represent a self-consistent systematic optimisation procedure for the development of optimally tuned (OT) range-separated hybrid (RSH) functionals from first principles. This is an offshoot of our recent work, which employed a purely numerical approach for efficient computation of exact exchange contribution in the conventional global hybrid functionals through a range-separated (RS) technique. We make use of the size-dependency based ansatz, i.e. RS parameter, γ, is a functional of density, ρ(r), of which not much is known. To be consistent with this ansatz, a novel procedure is presented that relates the characteristic length of a given system (where ρ(r) exponentially decays to zero) with γ self-consistently via a simple mathematical constraint. In practice, γOT is obtained through an optimisation of total energy as follows: γOT≡optγ Etot,γ. It is found that the parameter γOT, estimated as above can show better performance in predicting properties (especially from frontier orbital energies) than conventional respective RSH functionals, of a given system. We have examined the nature of highest fractionally occupied orbital from exact piece-wise linearity behaviour, which reveals that this approach is sufficient to maintain this condition. A careful statistical analysis then illustrates the viability and suitability of the current approach. All the calculations are done in a Cartesian-grid based pseudopotential (G)KS-DFT framework." @default.
• W3201943919 created "2021-10-11" @default.
• W3201943919 creator A5028514592 @default.
• W3201943919 creator A5038217916 @default.
• W3201943919 date "2021-09-27" @default.
• W3201943919 modified "2023-09-27" @default.
• W3201943919 title "A self-consistent systematic optimisation of range-separated hybrid functionals from first principles" @default.
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• W3201943919 cites W1974943505 @default.
• W3201943919 cites W1976798212 @default.
• W3201943919 cites W1981368803 @default.
• W3201943919 cites W1982356449 @default.
• W3201943919 cites W1987198520 @default.
• W3201943919 cites W1991300868 @default.
• W3201943919 cites W1991713655 @default.
• W3201943919 cites W1992725819 @default.
• W3201943919 cites W1992782718 @default.
• W3201943919 cites W1996846370 @default.
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• W3201943919 cites W2006806329 @default.
• W3201943919 cites W2007016642 @default.
• W3201943919 cites W2009018767 @default.
• W3201943919 cites W2016897276 @default.
• W3201943919 cites W2019086623 @default.
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• W3201943919 cites W2023271753 @default.
• W3201943919 cites W2023390323 @default.
• W3201943919 cites W2028054907 @default.
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• W3201943919 cites W2030976617 @default.
• W3201943919 cites W2032719166 @default.
• W3201943919 cites W2034690089 @default.
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• W3201943919 cites W2056145132 @default.
• W3201943919 cites W2057061175 @default.
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• W3201943919 cites W2062852634 @default.
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• W3201943919 doi "https://doi.org/10.1080/00268976.2021.1983056" @default.
• W3201943919 hasPublicationYear "2021" @default.
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