Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density
نویسندگان
چکیده
منابع مشابه
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals.
Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionals depend on the Kohn-Sham (KS) orbitals through the kinetic energy density. The KS orbitals in turn depend functionally on the electron density. However, the functional dependence of the KS orbitals is indirect, i.e., not given by an explicit expression, and the computation of analytic functional derivativ...
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We propose approximations which go beyond the local-density approximation for the short-range exchange and correlation density functionals appearing in a multideterminantal extension of the Kohn-Sham scheme. A first approximation consists of defining locally the range of the interaction in the correlation functional. Another approximation, more conventional, is based on a gradient expansion of ...
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m Short-range nonclassical electron-electron interaction is described by a density functional in a scheme that allows multideterminant wave functions. The parameter that determines the coupling with the configuration-interaction-type calculations can be chosen in a controlled manner. Results are presented for the He and the Be series using a Yukawa-type interaction.
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2018
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.2.120801