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Role of the exchange-correlation potential in ab initio electron transport calculations.

Publication ,  Journal Article
Ke, S-H; Baranger, HU; Yang, W
Published in: The Journal of chemical physics
May 2007

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are caused by two factors: changes in the energy gap and the self-interaction error. The error in conductance caused by the former is about one order of magnitude while that caused by the latter ranges from several times to two orders of magnitude, depending on the coupling strength and charge transfer. The implications for accurate quantum transport calculations are discussed.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

May 2007

Volume

126

Issue

20

Start / End Page

201102

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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ICMJE
MLA
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Ke, S.-H., Baranger, H. U., & Yang, W. (2007). Role of the exchange-correlation potential in ab initio electron transport calculations. The Journal of Chemical Physics, 126(20), 201102. https://doi.org/10.1063/1.2743004
Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Role of the exchange-correlation potential in ab initio electron transport calculations.The Journal of Chemical Physics 126, no. 20 (May 2007): 201102. https://doi.org/10.1063/1.2743004.
Ke S-H, Baranger HU, Yang W. Role of the exchange-correlation potential in ab initio electron transport calculations. The Journal of chemical physics. 2007 May;126(20):201102.
Ke, San-Huang, et al. “Role of the exchange-correlation potential in ab initio electron transport calculations.The Journal of Chemical Physics, vol. 126, no. 20, May 2007, p. 201102. Epmc, doi:10.1063/1.2743004.
Ke S-H, Baranger HU, Yang W. Role of the exchange-correlation potential in ab initio electron transport calculations. The Journal of chemical physics. 2007 May;126(20):201102.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

May 2007

Volume

126

Issue

20

Start / End Page

201102

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences