Accuracy of density functionals for molecular electronics: The Anderson junction
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.
- Publication:
-
Physical Review B
- Pub Date:
- April 2012
- DOI:
- 10.1103/PhysRevB.85.155117
- arXiv:
- arXiv:1201.1310
- Bibcode:
- 2012PhRvB..85o5117L
- Keywords:
-
- 71.15.Mb;
- 31.15.E-;
- 73.23.-b;
- 31.10.+z;
- Density functional theory local density approximation gradient and other corrections;
- Density-functional theory;
- Electronic transport in mesoscopic systems;
- Theory of electronic structure electronic transitions and chemical binding;
- Condensed Matter - Mesoscale and Nanoscale Physics
- E-Print:
- 6 pages, 5 figures, submitted to Phys. Rev. B