Density functional calculations of nanoscale conductance (bibtex)

by Max Koentopp, Connie Chang, Kieron Burke, Roberto Car

Abstract:

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 Schrödinger equation to a master equation.

Reference:

Density functional calculations of nanoscale conductance Max Koentopp, Connie Chang, Kieron Burke, Roberto Car, Journal of Physics: Condensed Matter 20, 083203 (2008).

Bibtex Entry:

@article{KCBC08, Pub-num = {103}, Abstract = {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 Schr{\"o}dinger equation to a master equation.}, Author = {Koentopp, Max and Connie Chang and Kieron Burke and Car, Roberto}, Date-Modified = {2013-02-12 00:16:04 +0000}, Journal = {Journal of Physics: Condensed Matter}, Number = {8}, Pages = {083203}, Title = {Density functional calculations of nanoscale conductance}, Url = {http://stacks.iop.org/0953-8984/20/i=8/a=083203}, Volume = {20}, Year = {2008}, keywords = {transport,DFTtrans}, Bdsk-Url-1 = {http://stacks.iop.org/0953-8984/20/i=8/a=083203}}

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