TY - JOUR
T1 - Accuracy of density functionals for molecular electronics
T2 - The Anderson junction
AU - Liu, Zhen Fei
AU - Bergfield, Justin P.
AU - Burke, Kieron
AU - Stafford, Charles A.
PY - 2012/4/9
Y1 - 2012/4/9
N2 - 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 temperature. The exact impurity charge susceptibility is used to construct the exact exchange-correlation potential. We analyze the successes and limitations of various types of approximations, including smooth and discontinuous functionals of the occupation, as well as symmetry-broken approaches.
AB - 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 temperature. The exact impurity charge susceptibility is used to construct the exact exchange-correlation potential. We analyze the successes and limitations of various types of approximations, including smooth and discontinuous functionals of the occupation, as well as symmetry-broken approaches.
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U2 - 10.1103/PhysRevB.85.155117
DO - 10.1103/PhysRevB.85.155117
M3 - Article
AN - SCOPUS:84860141830
VL - 85
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 15
M1 - 155117
ER -