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Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut | | Stephan Kümmel
; John P. Perdew
; | | Date: |
17 Dec 2002 | | Subject: | Chemical Physics; Atomic and Molecular Clusters | physics.chem-ph physics.atm-clus | | Abstract: | 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 $ au^W_sigma(
e)/ au_sigma(
e)$ will be discussed and plotted, along with an alternative exchange-based indicator. | | Source: | arXiv, physics/0301039 | | Services: | Forum | Review | PDF | Favorites | |
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