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• W2913857543 endingPage "2990" @default.
• W2913857543 startingPage "2966" @default.
• W2913857543 abstract "The ability of Kohn–Sham density functional theory (KS-DFT) to accurately predict various types of electronic excitation energies with (necessarily approximate) exchange-correlation functionals faces several challenges. Chief among these is that valence excitations are usually inherently multiconfigurational and therefore best treated by functionals with local exchange, whereas Rydberg and charge-transfer excitations are often better treated with nonlocal exchange. The question arises regarding whether one can optimize a functional such that all three kinds of excitations (valence, Rydberg, and charge transfer, including long-range charge transfer) are treated in a balanced and accurate way. The goal of the present work is to try to answer that question and then to optimize a functional with the best possible balanced behavior. Of the variety of functional types available, we choose to use a range-separated hybrid meta functional for the following reasons: (i) Range separation allows the percentage of Hartree–Fock (HF) exchange to change with interelectronic separation, and therefore, one can have 100% HF exchange at large interelectronic separations, which gives good performance for long-range charge-transfer excitations, while the range separation allows one to simultaneously have smaller values of HF exchange at small and intermediate interelectronic separations, giving good performance for valence and Rydberg excitations. (ii) Meta functionals allow one to obtain better accuracy with high HF exchange than is possible with functionals whose local part depends only on spin densities and their gradients. This work starts with the range-separated hybrid meta functional M11 and reoptimizes it (with strong smoothness restraints) against electronic excitation energies and ground-state properties to obtain a new functional called revM11 that gives good performance for all three types of electronic excitations and at the same time gives very good predictions across the board for ground-state properties." @default.
• W2913857543 created "2019-02-21" @default.
• W2913857543 creator A5001274804 @default.
• W2913857543 creator A5061717048 @default.
• W2913857543 creator A5065946255 @default.
• W2913857543 creator A5067052561 @default.
• W2913857543 creator A5082303358 @default.
• W2913857543 date "2019-02-01" @default.
• W2913857543 modified "2023-10-14" @default.
• W2913857543 title "Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties" @default.
• W2913857543 cites W1686989691 @default.
• W2913857543 cites W1965657432 @default.
• W2913857543 cites W1968241508 @default.
• W2913857543 cites W1968757798 @default.
• W2913857543 cites W1969599710 @default.
• W2913857543 cites W1969769978 @default.
• W2913857543 cites W1970886315 @default.
• W2913857543 cites W1971275758 @default.
• W2913857543 cites W1974943505 @default.
• W2913857543 cites W1978015229 @default.
• W2913857543 cites W1980473944 @default.
• W2913857543 cites W1981368803 @default.
• W2913857543 cites W1982356449 @default.
• W2913857543 cites W1988091937 @default.
• W2913857543 cites W1988916908 @default.
• W2913857543 cites W1990270507 @default.
• W2913857543 cites W1992680850 @default.
• W2913857543 cites W1993077801 @default.
• W2913857543 cites W1994240164 @default.
• W2913857543 cites W1994880295 @default.
• W2913857543 cites W1996952384 @default.
• W2913857543 cites W1997041494 @default.
• W2913857543 cites W2000798385 @default.
• W2913857543 cites W2003286577 @default.
• W2913857543 cites W2003452348 @default.
• W2913857543 cites W2004027787 @default.
• W2913857543 cites W2008423326 @default.
• W2913857543 cites W2008628207 @default.
• W2913857543 cites W2008704834 @default.
• W2913857543 cites W2009032811 @default.
• W2913857543 cites W2009448696 @default.
• W2913857543 cites W2009846017 @default.
• W2913857543 cites W2012129602 @default.
• W2913857543 cites W2012165618 @default.
• W2913857543 cites W2015527833 @default.
• W2913857543 cites W2015758824 @default.
• W2913857543 cites W2016351523 @default.
• W2913857543 cites W2017629110 @default.
• W2913857543 cites W2018120102 @default.
• W2913857543 cites W2023271753 @default.
• W2913857543 cites W2032719166 @default.
• W2913857543 cites W2036860653 @default.
• W2913857543 cites W2038709937 @default.
• W2913857543 cites W2046412723 @default.
• W2913857543 cites W2058889787 @default.
• W2913857543 cites W2062852634 @default.
• W2913857543 cites W2069006374 @default.
• W2913857543 cites W2076049070 @default.
• W2913857543 cites W2082507509 @default.
• W2913857543 cites W2086957099 @default.
• W2913857543 cites W2088206866 @default.
• W2913857543 cites W2090148007 @default.
• W2913857543 cites W2090576747 @default.
• W2913857543 cites W2092426734 @default.
• W2913857543 cites W2104749956 @default.
• W2913857543 cites W2107254944 @default.
• W2913857543 cites W2109314832 @default.
• W2913857543 cites W2112054650 @default.
• W2913857543 cites W2112850441 @default.
• W2913857543 cites W2114700927 @default.
• W2913857543 cites W2114860804 @default.
• W2913857543 cites W2116502442 @default.
• W2913857543 cites W2127513957 @default.
• W2913857543 cites W2141809840 @default.
• W2913857543 cites W2143981217 @default.
• W2913857543 cites W2148284063 @default.
• W2913857543 cites W2149578461 @default.
• W2913857543 cites W2150195378 @default.
• W2913857543 cites W2150697053 @default.
• W2913857543 cites W2153286742 @default.
• W2913857543 cites W2155300299 @default.
• W2913857543 cites W2157883438 @default.
• W2913857543 cites W2230728100 @default.
• W2913857543 cites W2247366927 @default.
• W2913857543 cites W2253854557 @default.
• W2913857543 cites W2264920331 @default.
• W2913857543 cites W2315680293 @default.
• W2913857543 cites W2315689622 @default.
• W2913857543 cites W2315785545 @default.
• W2913857543 cites W2316501702 @default.
• W2913857543 cites W2317480363 @default.
• W2913857543 cites W2317482377 @default.
• W2913857543 cites W2318675221 @default.
• W2913857543 cites W2323403662 @default.
• W2913857543 cites W2323471342 @default.
• W2913857543 cites W2323559945 @default.
• W2913857543 cites W2330586915 @default.
• W2913857543 cites W2332363633 @default.

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