Extensions of DFTB to investigate molecular complexes and clusters

Physica Status Solidi (B) Basic Research

Volumn 249, Issue 2, 2012, Pages 245-258

  Rapacioli, Mathias ^a,b   Simon, Aude ^a,b   Dontot, Léo ^a,b   Spiegelman, Fernand ^a,b  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b Université Paul Sabatier   (France)

Author keywords

Density functional based tight binding; Molecular clusters; Molecular complexes; Polycyclic aromatic hydrocarbons

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; POLYCYCLIC AROMATIC HYDROCARBONS; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL BASED TIGHT BINDINGS; DENSITY FUNCTIONAL-BASED TIGHT BINDING METHODS; LONG RANGE INTERACTIONS; MOLECULAR CLUSTERS; MOLECULAR COMPLEXES; SPECTROSCOPIC PROPERTY; VAN DER WAALS INTERACTIONS; WAVE-FUNCTION BASED METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 84856045483     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201100615     Document Type: Article

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