One - Determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2

Theoretical Chemistry Accounts

Volumn 99, Issue 5, 1998, Pages 329-343

  Schipper, P R T ^a   Gritsenko, O V ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Density functional theory; Electron correlation; Ensemble v representability; Fractional occupation numbers; Kohn Sham

Indexed keywords

EID: 0032221752     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050343     Document Type: Article

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