Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Kraisler, Eli ^a   Kronik, Leeor ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE;

DENSITY FUNCTIONALS; DERIVATIVE DISCONTINUITY; EXCHANGE CORRELATION ENERGY; EXCHANGE-CORRELATION DENSITY; EXCHANGE-CORRELATION FUNCTIONALS; FUNDAMENTAL GAPS; SPECTROSCOPIC PROPERTY; TOTAL ENERGY DIFFERENCES;

FORECASTING;

EID: 84904810069     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4871462     Document Type: Article

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