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.
Skip Nav Destination
Research Article| August 17 2005
Orbital- and state-dependent functionals in density-functional theory
Andreas Görling; Orbital- and state-dependent functionals in density-functional theory. J. Chem. Phys. 8 August 2005; 123 (6): 062203. https://doi.org/10.1063/1.1904583
Download citation file: