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- W3106246946 endingPage "084110" @default.
- W3106246946 startingPage "084110" @default.
- W3106246946 abstract "We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e. the electron density, its gradient and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for {the exchange of} any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, and recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob's ladder classification of non-empirical density functionals." @default.
- W3106246946 created "2020-11-23" @default.
- W3106246946 creator A5028212281 @default.
- W3106246946 creator A5038671203 @default.
- W3106246946 creator A5056809505 @default.
- W3106246946 date "2016-08-28" @default.
- W3106246946 modified "2023-10-17" @default.
- W3106246946 title "Hartree potential dependent exchange functional" @default.
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