Curvature and frontier orbital energies in density functional theory

Journal of Physical Chemistry Letters

Volumn 3, Issue 24, 2012, Pages 3740-3744

  Stein, Tamar ^a   Autschbach, Jochen ^b   Govind, Niranjan ^c   Kronik, Leeor ^d   Baer, Roi ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY AT BUFFALO   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

CORRECTION SCHEMES; DENSITY FUNCTIONAL THEORIES (DFT); DERIVATIVE DISCONTINUITY; EXCHANGE-CORRELATION POTENTIAL; FRONTIER ORBITAL ENERGIES; GENERAL THEORY; HARTREE-FOCK THEORY; HYBRID FUNCTIONALS; INTEGER NUMBERS; KOHN-SHAM FORMULATION; LINEAR SEGMENTS; ORBITAL ENERGY; PARTICLE NUMBERS; PHYSICAL MEANINGS; PIECEWISE LINEARITIES; SMALL MOLECULES; THEORETICAL BASIS; TOTAL ENERGY; TUNING STRATEGY;

MOLECULAR STRUCTURE; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 84871580727     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3015937     Document Type: Article

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