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Accuracy of density functionals for molecular electronics: the Anderson junction
Zhenfei Liu, Justin P. Bergfield, Kieron Burke +1
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperatur…
Kondo effect given exactly by density functional theory
Justin P. Bergfield, Zhenfei Liu, Kieron Burke +1
Transport through an Anderson junction (two macroscopic electrodes coupled to an Anderson impurity) is dominated by a Kondo peak in the spectral function at zero temperature. The e…
Density functional calculations of nanoscale conductance
Max Koentopp, Connie Chang, Kieron Burke +1
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…
Pride, Prejudice, and Penury of {\it ab initio} transport calculations for single molecules
F. Evers, K. Burke
Recent progress in measuring the transport properties of individual molecules has triggered a substantial demand for {\it ab initio} transport calculations. Even though program pac…
Self-interaction errors in density functional calculations of electronic transport
C. Toher, A. Filippetti, S. Sanvito +1
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calc…
Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula
Kieron Burke, Max Koentopp, Ferdinand Evers
Standard first principles calculations of transport through single molecules miss exchange-correlation corrections to the Landauer formula. From Kubo response theory, both the Land…