期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 20, 期 8, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/20/8/083203
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Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrrodinger equation to a master equation.
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