An efficient nonequilibrium Green's function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes

Journal of Chemical Physics

Volumn 127, Issue 19, 2007, Pages

  Qian, Zekan ^a   Li, Rui ^a   Hou, Shimin ^a   Xue, Zengquan ^a   Sanvito, Stefano ^b  

^a PEKING UNIVERSITY   (China)

^b TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT PROPERTIES; GREEN'S FUNCTION; MOLECULAR STRUCTURE;

DIMENSIONALITY; ELECTROSTATIC POTENTIALS; MOLECULAR DEVICES;

ELECTRODES;

EID: 36348991365     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2804876     Document Type: Article

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