Work

Accuracy of density functionals for molecular electronics: The Anderson junction

Year: 2012
Type: article
Abstract: 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.
Language: English
Open Access status: green
OpenAlex ID: W1968433849
FWCI: 2.478
Cites: 47
Cited by: 28
Related to: 10