Physics – Chemical Physics
Scientific paper
2003-01-17
Physics
Chemical Physics
Scientific paper
10.1080/0026897031000094506
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. The problem is not only to correct the self-interaction error, but to do so in a way that will not violate size-consistency and will not go outside the standard Kohn-Sham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the Perdew-Zunger self-interaction correction (whose performance for molecules is briefly summarized) and then for the more modern self-interaction corrections based upon unitarily-invariant indicators of iso-orbital regions. For the latter approaches, the OEP construction is greatly simplified. The kinetic-energy-based iso-orbital indicator $\tau^W_\sigma(\re)/\tau_\sigma(\re)$ will be discussed and plotted, along with an alternative exchange-based indicator.
Kümmel Stephan
Perdew John P.
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