A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Schmidt, Tobias ^a   Kraisler, Eli ^b   Makmal, Adi ^b,c   Kronik, Leeor ^b   Kümmel, Stephan ^a  

^a UNIVERSITY OF BAYREUTH   (Germany)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CURVE FITTING; IONIZATION POTENTIAL;

ASYMPTOTIC BEHAVIORS; COORDINATE SCALING; CORRELATION FUNCTIONALS; DISSOCIATION ENERGIES; EXCHANGE-CORRELATIONS; HYBRID FUNCTIONAL; SELF-INTERACTIONS; SMALL MOLECULES;

EIGENVALUES AND EIGENFUNCTIONS;

EID: 84903528728     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4865942     Document Type: Article

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