Ghost transmission: How large basis sets can make electron transport calculations worse

Journal of Chemical Physics

Volumn 132, Issue 2, 2010, Pages

  Herrmann, Carmen ^a   Solomon, Gemma C ^a   Subotnik, Joseph E ^a   Mujica, Vladimiro ^a,b,c   Ratner, Mark A ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c ARIZONA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTI-RESONANCE; BASIS FUNCTIONS; BASIS SETS; CHEMICAL TREND; CORRECTION SCHEMES; ELECTRON TRANSPORT; HIGH TRANSMISSION; LANDAUER; LOW ENERGIES; META POSITIONS; NON-EQUILIBRIUM GREEN'S FUNCTION; PARAMETER STUDIES; SINGLE MOLECULE; TRANSMISSION FUNCTION; TRIPLE-ZETA QUALITY;

ATOMS; BENZENE; CHEMICAL BONDS; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; GREEN'S FUNCTION; MOLECULAR ORBITALS; PARAFFINS; TRANSPORT PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 74549192887     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3283062     Document Type: Article

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