Exchange-correlation kernel in time-dependent density functional theory

F. Aryasetiawan and O. Gunnarsson
Phys. Rev. B 66, 165119 – Published 31 October 2002
PDFExport Citation

Abstract

In time-dependent density-functional theory, an important quantity is the exchange-correlation kernel whose knowledge allows for the calculations of the excitation spectrum of electronic systems. In most applications, the exchange-correlation kernel is approximated by the adiabatic local-density approximation, ignoring the frequency dependence and nonlocality. To gain insight into the nature of the exact exchange-correlation kernel, we have considered a two-dimensional one-band Hubbard model. The calculated exact exchange-correlation kernel reveals a number of striking features. It has a weak energy dependence up to the main excitation energy. On the other hand, the exact kernel shows a strong energy dependence in energy regions, where there are many-body excitations that are not contained in the local-density approximation, even though these excitations have small weight. It is found that a static approximation can well reproduce the main excitation peaks, but the satellite structures arising from many-body interaction are unlikely to be accounted for with a static approximation.

  • Received 2 July 2002

DOI:https://doi.org/10.1103/PhysRevB.66.165119

©2002 American Physical Society

Authors & Affiliations

F. Aryasetiawan1 and O. Gunnarsson2

  • 1Research Institute for Computational Sciences, AIST 1-1-1 Umezono, Tsukuba Central 2, Ibaraki 305-8568, Japan
  • 2Max-Planck-Institut für Festkörperforschung, D-70506 Stuttgart, Germany

References (Subscription Required)

Click to Expand
Issue

Vol. 66, Iss. 16 — 15 October 2002

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
×