An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory

Zeitschrift fur Physikalische Chemie

Volumn 224, Issue 3-4, 2010, Pages 311-324

  Dreuw, Andreas ^a   Plötner, Jürgen ^a   Wormit, Michael ^a   Head Gordon, Martin ^b   Dean Dutoi, Anthony ^c  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Charge transfer; Excited states; Hartree fock exchange; Long range corrected potential; Time dependent density functional theory

Indexed keywords

ADDITIVES; CHARGE TRANSFER; EXCITED STATES; MOLECULAR PHYSICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

ASYMPTOTIC BEHAVIORS; CHARGE-TRANSFER EXCITED STATE; EXCHANGE-CORRELATION FUNCTIONALS; HARTREE-FOCK EXCHANGES; HYBRID FUNCTIONAL; LONG-RANGE CORRECTED POTENTIAL; LONG-RANGE POTENTIAL; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 77953310932     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2010.6107     Document Type: Article

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