TITLE

Orbital- and state-dependent functionals in density-functional theory

AUTHOR(S)
Görling, Andreas
PUB. DATE
August 2005
SOURCE
Journal of Chemical Physics;8/8/2005, Vol. 123 Issue 6, p062203
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Shortcomings of present density-functional methods are considered. Kohn–Sham and time-dependent density-functional methods using orbital- and state-dependent functionals for exchange-correlation energies, potentials, and kernels are discussed as possible remedy for some of these shortcomings. A view on the Kohn–Sham formalism is presented which differs somewhat from the one conventionally taken. The crucial step of constructing local multiplicative exchange-correlation potentials in Kohn–Sham methods based on orbital- and state-dependent functionals is discussed. The description of open-shell systems via a symmetrized Kohn–Sham formalism employing state-dependent exchange-correlation functionals is elucidated. The generalized adiabatic connection Kohn–Sham approach for the self-consistent treatment of excited states within a density-functional framework is considered. In the latter approach orbital- and state-dependent exchange-correlation functionals occur in a density-functional framework which is no longer based on the Hohenberg–Kohn theorem but on a more general relation between electron densities and local multiplicative potentials.
ACCESSION #
18024020

 

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