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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…