Optical response of extended systems using time-dependent density functional theory

S. Sharma*, J. K. Dewhurst, E. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

In this chapter, time-dependent density functional theory is introduced and an outline of the Runge–Gross theorem is presented. An equation for linear response within time-dependent density functional theory is derived. A key ingredient of this equation is the exchange-correlation kernel for which several modernday approximation exist. These approximations are investigatead for their ability to capture the excitonic physics in absorption and electron loss spectra. To this end, results for medium (Si and diamond) to large (LiF and Ar) band-gap insulators are presented, which exhibit excitonic physics to varying degrees.

Original languageAmerican English
Pages (from-to)235-258
Number of pages24
JournalTopics in Current Chemistry
Volume347
DOIs
StatePublished - 20 Mar 2014
Externally publishedYes

Bibliographical note

Publisher Copyright:
© Springer-Verlag Berlin Heidelberg 2014.

Keywords

  • Bootstrap kernel
  • Dielectric function
  • Excitons exchange-correlation Kernel
  • Linear response
  • Optical excitations
  • Runge–Gross theorem
  • TDDFT

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