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- W2013692023 abstract "Exchange holes in molecules can be delocalized over several centers, thus throwing into question their approximation by local density functionals. This work introduces a simple model which detects delocalization in molecules through a local variable related to kinetic energy density. A local exchange functional is derived that reproduces exact-exchange atomization energies of molecules with relatively low error. This has important implications for the simplification of “hybrid” density-functional theories which contain an exactly computed exchange term." @default.
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- W2013692023 date "2000-03-01" @default.
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- W2013692023 title "Simulation of delocalized exchange by local density functionals" @default.
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- W2013692023 doi "https://doi.org/10.1063/1.480951" @default.
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