Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation
Author:
Affiliation:
1. TU Freiberg, Institute of Theoretical Physics; Leipziger Str. 23, D-09599, Freiberg Germany
2. Department of Physics; Central Michigan University; Mount Pleasant Michigan, 48859
Funder
Deutsche Forschungsgemeinschaft
European Social Fund
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.25586/fullpdf
Reference94 articles.
1. Comment on “Concerning the applicability of density functional methods to atomic and molecular negative ions” [J. Chem. Phys. 105, 862 (1996)]
2. Communication: Avoiding unbound anions in density functional calculations
3. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
4. Many-electron self-interaction error in approximate density functionals
5. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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