Accuracy of density functionals for molecular electronics: the Anderson junction (bibtex)

by Z.-F. Liu, J. P. Bergfield, K. Burke and C. A. Stafford

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.

Reference:

Accuracy of density functionals for molecular electronics: the Anderson junction Z.-F. Liu, J. P. Bergfield, K. Burke and C. A. Stafford, Phys. Rev. B 85, 155117 (2012).

Bibtex Entry:

@article{LBBS12,
	Pub-num = {138},
	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.},
	Author = {Z.-F. Liu and J. P. Bergfield and K. Burke and C. A. Stafford},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Journal = {Phys. Rev. B},
	Pages = {155117},
	Title = {Accuracy of density functionals for molecular electronics: the Anderson junction},
	Url = {http://prb.aps.org/abstract/PRB/v85/i15/e155117},
	Volume = {85},
	Year = {2012},
	Bdsk-Url-1 = {http://prb.aps.org/abstract/PRB/v85/i15/e155117},
    keywords = {transport}
  }