2 papers
cond-mat.mtrl-sci2003
Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
Stephan Kümmel, John P. Perdew
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}σ}(\re)$ must be obtained as the solution of the optimized effec…
physics.chem-ph2003
Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut
Stephan Kümmel, John P. Perdew
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications.…