On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

Journal of Chemical Physics

Volumn 133, Issue 7, 2010, Pages

  Ziegler, Tom ^a   Krykunov, Mykhaylo ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER TRANSITIONS; CHARGE-TRANSFER EXCITATIONS; DENSITY FUNCTIONALS; FIRST ORDER; FOURTH ORDER; FREQUENCY DEPENDENT; FUNCTIONALS; GRADIENT-CORRECTED; HIGHER ORDER TERMS; KOHN-SHAM ORBITALS; LINEAR-RESPONSE THEORY; SECOND ORDERS; SEPARATED REGION; SINGLE ELECTRON; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VARIATIONAL APPROACHES;

CHARGE TRANSFER; EXCITED STATES; ION EXCHANGE; MASS TRANSFER;

DENSITY FUNCTIONAL THEORY;

EID: 77956078527     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3471449     Document Type: Article

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