Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics

European Physical Journal D

Volumn 35, Issue 3, 2005, Pages 467-477

  Niehaus, T A ^a,b   Heringer, D ^a   Torralva, B ^c   Frauenheim, Th ^a  

^a UNIVERSITY OF PADERBORN   (Germany)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FULLERENES; MOLECULAR DYNAMICS;

CLASSICAL APPROACH; COUPLED DYNAMICS; LAGRANGIAN; MOLECULAR SYSTEMS; NANO SCALE; NONADIABATIC MOLECULAR DYNAMICS; QUANTUM-CLASSICAL; SECOND-ORDER EXPANSION; SELF-CONSISTENCY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CHARGE TRANSFER;

EID: 24944527866     PISSN: 14346060     EISSN: 14346079     Source Type: Journal    
DOI: 10.1140/epjd/e2005-00079-7     Document Type: Article

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