All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange

Journal of Chemical Physics

Volumn 131, Issue 11, 2009, Pages

  Hu, Chunping ^a   Sugino, Osamu ^b   Tateyama, Yoshitaka ^a,c  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC-ORBITAL BASIS; CORRELATION EFFECT; EXACT EXCHANGE; FORMAL EXPRESSIONS; HARTREE-FOCK; HYBRID FUNCTIONALS; INTERSECTION POINTS; JAHN-TELLER; LINEAR RESPONSE; MATRIX ELEMENTS; NON-ADIABATIC COUPLING; NUCLEAR COORDINATES; PLANE WAVE; PLANE WAVE BASIS; PRACTICAL CALCULATION; PSEUDOPOTENTIALS; SUM RULE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ATOMS; COUPLINGS; ELECTRONS; INTERSECTIONS; MOLECULAR PHYSICS; SURFACE STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 72949092026     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3226344     Document Type: Article

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