Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: A new routevia implicit differentiation

Journal of Chemical Physics

Volumn 122, Issue 14, 2005, Pages

  Doltsinis, Nikos L ^a   Kosov, D S ^b  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b Bldg 142   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL LINEAR RESPONSE THEORY (TDDFT); EXCITATION ENERGIES; ORBITAL ENERGIES; WAVE FUNCTIONS;

ALGORITHMS; APPROXIMATION THEORY; CHARGE TRANSFER; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; ELECTRIC EXCITATION; GROUND STATE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; VECTORS;

ELECTRONIC STRUCTURE;

EID: 20844432551     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1872812     Document Type: Article

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