Excitations and benchmark ensemble density functional theory for two electrons

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Pribram Jones, Aurora ^a   Yang, Zeng Hui ^b   Trail, John R ^c   Burke, Kieron ^a   Needs, Richard J ^c   Ullrich, Carsten A ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF MISSOURI   (United States)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; EXCITED STATES;

ASYMPTOTIC BEHAVIORS; CHARGE-TRANSFER EXCITATIONS; CORRELATION ENERGY; ENERGY COMPONENTS; EXCITED STATE DENSITIES; KOHN-SHAM POTENTIAL; SINGLET-TRIPLET; TWO-ELECTRON SYSTEMS;

HARTREE APPROXIMATION;

EID: 84904800799     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4872255     Document Type: Article

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66. See supplementary material at http://dx.doi.org/10.1063/1.4872255 E-JCPSA6-140-043492 for discretization details, additional figures, and extended data tables.