Approximations to the exact exchange potential: KLI versus semilocal

Fabien Tran, Peter Blaha, Markus Betzinger, and Stefan Blügel
Phys. Rev. B 94, 165149 – Published 20 October 2016
PDFHTMLExport Citation

Abstract

In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al., Phys. Rev. B 91, 165121 (2015)]. It was concluded that the Becke-Johnson (BJ) potential is a very good starting point, but requires the use of empirical parameters to obtain good agreement with the exact exchange potential. In this work, we extend the comparison by considering the Krieger-Li-Iafrate (KLI) approximation, which is a beyond-semilocal approximation. It is shown that overall the KLI- and BJ-based potentials are the most reliable approximations to the exact exchange potential, however, sizable differences, especially for the antiferromagnetic transition-metal oxides, can be obtained.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
3 More
  • Received 29 August 2016

DOI:https://doi.org/10.1103/PhysRevB.94.165149

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Fabien Tran and Peter Blaha

  • Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

Markus Betzinger and Stefan Blügel

  • Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 94, Iss. 16 — 15 October 2016

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×