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- W2898046058 endingPage "1241" @default.
- W2898046058 startingPage "1226" @default.
- W2898046058 abstract "Hyper-generalised-gradient approximations (hGGAs) for the exact exchange-correlation functional are increasingly popular in density functional theory. HGGAs model nondynamical correlation using a flexible local combination of exact (Hartree–Fock, HF) exchange and approximate exchange. We present a simplified ‘Rung 3.5’ upper bound to the HF exchange energy density, the essential ingredient of hGGAs. We also present a nonempirical generalised gradient approximation for this upper bound. Both upper bounds go to zero in the high-density and density tail limits, facilitating the construction of hGGAs that recover HF exchange in these limits. The ‘Rung 3.5’ construction enables facile evaluation of analytic derivatives and calculations in periodic boundary conditions. Extensive numerical tests show that the upper bounds capture the critical difference between HF and approximate exchange, showing these ingredients' promise for building simple hGGAs. The tests also indicate a need for more sophisticated semi-local upper bounds." @default.
- W2898046058 created "2018-10-26" @default.
- W2898046058 creator A5023929087 @default.
- W2898046058 creator A5025938207 @default.
- W2898046058 creator A5069619578 @default.
- W2898046058 date "2018-10-19" @default.
- W2898046058 modified "2023-09-26" @default.
- W2898046058 title "Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density" @default.
- W2898046058 cites W1666183800 @default.
- W2898046058 cites W1826065183 @default.
- W2898046058 cites W1964543711 @default.
- W2898046058 cites W1968241508 @default.
- W2898046058 cites W1973040517 @default.
- W2898046058 cites W1973443083 @default.
- W2898046058 cites W1974128370 @default.
- W2898046058 cites W1976486532 @default.
- W2898046058 cites W1977018294 @default.
- W2898046058 cites W1977039470 @default.
- W2898046058 cites W1981368803 @default.
- W2898046058 cites W1981872991 @default.
- W2898046058 cites W1982356449 @default.
- W2898046058 cites W1983588250 @default.
- W2898046058 cites W1983631280 @default.
- W2898046058 cites W1985386636 @default.
- W2898046058 cites W1986783124 @default.
- W2898046058 cites W1988604498 @default.
- W2898046058 cites W1989156373 @default.
- W2898046058 cites W1990274562 @default.
- W2898046058 cites W1992387414 @default.
- W2898046058 cites W1994880295 @default.
- W2898046058 cites W1995070176 @default.
- W2898046058 cites W1996649758 @default.
- W2898046058 cites W1996943850 @default.
- W2898046058 cites W2000365337 @default.
- W2898046058 cites W2000500972 @default.
- W2898046058 cites W2001177502 @default.
- W2898046058 cites W2001823353 @default.
- W2898046058 cites W2007016642 @default.
- W2898046058 cites W2008423326 @default.
- W2898046058 cites W2009448696 @default.
- W2898046058 cites W2012651913 @default.
- W2898046058 cites W2016168218 @default.
- W2898046058 cites W2017882766 @default.
- W2898046058 cites W2023252900 @default.
- W2898046058 cites W2023271753 @default.
- W2898046058 cites W2024095548 @default.
- W2898046058 cites W2024263946 @default.
- W2898046058 cites W2028054907 @default.
- W2898046058 cites W2031055980 @default.
- W2898046058 cites W2034756256 @default.
- W2898046058 cites W2037819819 @default.
- W2898046058 cites W2038955763 @default.
- W2898046058 cites W2042490355 @default.
- W2898046058 cites W2042722228 @default.
- W2898046058 cites W2051699703 @default.
- W2898046058 cites W2052567914 @default.
- W2898046058 cites W2052637367 @default.
- W2898046058 cites W2056294177 @default.
- W2898046058 cites W2057031555 @default.
- W2898046058 cites W2058889787 @default.
- W2898046058 cites W2062745494 @default.
- W2898046058 cites W2062931829 @default.
- W2898046058 cites W2066620180 @default.
- W2898046058 cites W2078503243 @default.
- W2898046058 cites W2079071471 @default.
- W2898046058 cites W2079355107 @default.
- W2898046058 cites W2079559958 @default.
- W2898046058 cites W2080897015 @default.
- W2898046058 cites W2082524741 @default.
- W2898046058 cites W2085093563 @default.
- W2898046058 cites W2085160400 @default.
- W2898046058 cites W2086458318 @default.
- W2898046058 cites W2088370223 @default.
- W2898046058 cites W2092718912 @default.
- W2898046058 cites W2095820589 @default.
- W2898046058 cites W2110371790 @default.
- W2898046058 cites W2114167424 @default.
- W2898046058 cites W2119079616 @default.
- W2898046058 cites W2130046224 @default.
- W2898046058 cites W2141809840 @default.
- W2898046058 cites W2143981217 @default.
- W2898046058 cites W2155997217 @default.
- W2898046058 cites W2158251347 @default.
- W2898046058 cites W2159177670 @default.
- W2898046058 cites W2162748153 @default.
- W2898046058 cites W2207430170 @default.
- W2898046058 cites W2256787527 @default.
- W2898046058 cites W2286713638 @default.
- W2898046058 cites W2314056875 @default.
- W2898046058 cites W2317511937 @default.
- W2898046058 cites W2319011010 @default.
- W2898046058 cites W2409716664 @default.
- W2898046058 cites W2414204465 @default.
- W2898046058 cites W2422426667 @default.
- W2898046058 cites W2495764810 @default.
- W2898046058 cites W2507946536 @default.
- W2898046058 cites W2528597143 @default.
- W2898046058 cites W2556594845 @default.