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Constrained Local Potentials for Self-Interaction Correction

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Constrained Local Potentials for Self-Interaction Correction
Gidopoulos N.
Λαθιωτάκης, Νεκτάριος N.
Lin C.C.Arimondo E.Yelin S.F.
Κεφάλαιο σε σειρά
2015
In this chapter, we discuss a method to alleviate self-interaction (SI) errors from the approximate Kohn-Sham potential, but without altering the corresponding approximate exchange and correlation energy, which still remains contaminated with SIs. In particular, we aim to correct the asymptotic behavior-at large distances-of the potential, by enforcing two subsidiary conditions. These conditions are incorporated with the help of the optimized effective potential method. This method is applied to molecules, using LDA or approximate exchange and correlation functionals from Reduced Density Matrix Functional Theory. The resulting ionization energies of this constrained approach, as compared to LDA, are significantly improved and much closer to experiment.
Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης) (EL)
Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics) (EN)
Effective repulsive density (EN)
Self-interaction corrections (EN)
Optimized effective potential method (EN)
Reduced density matrix functional theory (EN)
English
Academic Press Inc.
Advances in Atomic, Molecular and Optical Physics
© 2015 Elsevier Inc.
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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