Görling A (2005)
Publication Type: Journal article, Original article
Publication year: 2005
Original Authors: Görling A.
Publisher: American Institute of Physics (AIP)
Book Volume: 123
Article Number: 062203
Journal Issue: 6
DOI: 10.1063/1.1904583
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. © 2005 American Institute of Physics.
APA:
Görling, A. (2005). Orbital- and state-dependent functionals in density-functional theory. Journal of Chemical Physics, 123(6). https://doi.org/10.1063/1.1904583
MLA:
Görling, Andreas. "Orbital- and state-dependent functionals in density-functional theory." Journal of Chemical Physics 123.6 (2005).
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