Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

Journal of Chemical Physics

Volumn 127, Issue 1, 2007, Pages

  Marques, Miguel A L ^a   Castro, Alberto ^b   Malloci, Giuliano ^c   Mulas, Giacomo ^c   Botti, Silvana ^a,d  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c INAF OSSERVATORIO ASTRONOMICO DI CAGLIARI   (Italy)

^d LABORATOIRE DES SOLIDES IRRADIÉS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; NUMERICAL METHODS; POLYCYCLIC AROMATIC HYDROCARBONS;

CIRCUMOVALENE; SINGLE-CYCLE BENZENE; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT);

VAN DER WAALS FORCES;

EID: 34547838724     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2746031     Document Type: Article

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