Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Petrenko, Taras ^a,b   Kossmann, Simone ^a,b   Neese, Frank ^a,b  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHAINS; COMPUTATION THEORY; ELECTRONIC STRUCTURE; ERRORS; EXCITED STATES; GROUND STATE; PROGRAM PROCESSORS; QUANTUM CHEMISTRY;

ADIABATIC TRANSITION ENERGIES; CONFIGURATION INTERACTION SINGLES; EXCHANGE CORRELATIONS; EXCITED STATE STRUCTURES; EXCITED-STATE PROPERTIES; FROZEN-CORE APPROXIMATIONS; PARALLELIZATION EFFICIENCY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ECONOMICS; QUANTUM THEORY; TIME;

ALGORITHMS; COMPUTER SIMULATION; MODELS, MOLECULAR; QUANTUM THEORY; TIME FACTORS;

EID: 79951536869     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3533441     Document Type: Article

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