Kohn-Sham Self-Interaction Correction in Real Time

D. Hofmann, T. Körzdörfer, and S. Kümmel
Phys. Rev. Lett. 108, 146401 – Published 2 April 2012

Abstract

We present a solution scheme for the time-dependent Kohn-Sham self-interaction correction. Based on the generalized optimized effective potential approach, the multiplicative Kohn-Sham potential is constructed in real time and real space for the self-interaction corrected local density approximation. Excitations of different character, including charge-transfer excitations that had been regarded as prime examples for the failure of standard time-dependent density functionals, are described correctly by this approach. We analyze the time-dependent exchange-correlation potential and density, revealing features that are decisive for the correct description of the response.

  • Figure
  • Figure
  • Received 9 November 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.146401

© 2012 American Physical Society

Authors & Affiliations

D. Hofmann, T. Körzdörfer, and S. Kümmel

  • Theoretical Physics IV, University of Bayreuth, D-95440 Bayreuth, Germany

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 108, Iss. 14 — 6 April 2012

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 Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×