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Phys Rev Lett. 2003 Jan 31;90(4):043004. Epub 2003 Jan 30.

Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange.

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  • 1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.


For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential V(xcsigma)(r) must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very demanding and has limited the use of orbital functionals. We demonstrate that instead the OEP can be obtained iteratively by solving the partial differential equations for the orbital shifts that exactify the Krieger-Li-Iafrate approximation. Unoccupied orbitals do not need to be calculated. Accuracy and efficiency of the method are shown for atoms and clusters using the exact-exchange energy. Counterintuitive asymptotic limits of the exact OEP are presented.

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