Electron transport through molecules: Self-consistent and non-self-consistent approaches

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 8, 2004, Pages

  Ke, San Huang ^a   Baranger, Harold U ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; CARBON;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DEVICE; ELECTRIC POTENTIAL; ELECTRODE; ELECTRON TRANSPORT; EVALUATION; GEOMETRY; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MEASUREMENT; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS; TECHNIQUE; VALIDATION PROCESS;

EID: 19544371916     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.085410     Document Type: Article

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42. After we submitted our paper, we noticed a very recent theoretical work [G. Stefanucci and C.-O. Almbladh, cond-mat/0310084 (unpublished)] in which, by building up a formally exact NEGF+TDDFT (abbreviation for time dependent DFT) scheme, the authors show that the steady state current in the long-time limit depends only on the asymptotic shape of the one-particle effective potential of TDDFT. Our numerical result from the non-SC approach is just consistent with this theoretical finding.