Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 82, Issue 6, 2010, Pages

  Hu, Chunping ^a,d   Sugino, Osamu ^b   Hirai, Hirotoshi ^b   Tateyama, Yoshitaka ^a,c  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d TOKYO UNIVERSITY OF SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY RESPONSE; DERIVATIVE MATRIX; DERIVATIVE OPERATORS; JAHN-TELLER; MOLECULAR SYSTEMS; NON-ADIABATIC COUPLING; NUMERICAL SCHEME; PRACTICAL CALCULATION; PSEUDOPOTENTIALS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSITION-STATE;

COUPLINGS; EXCITED STATES; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 78650995946     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.82.062508     Document Type: Article

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