Excitons in conjugated polymers from first principles

J.W. van der Horst, Peter A. Bobbert, W.F. Pasveer, M.A.J. Michels, G. Brocks, Paul J. Kelly

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Scopus)
6 Downloads (Pure)


By a combination of ab-initio computational techniques, based on density-functional theory, GW theory, and the Bethe–Salpeter equation, we study the opto-electronic properties of several conjugated polymers and in particular the properties of excitons. We study three different situations: (I) an isolated polymer chain, (II) a chain embedded in a dielectric medium, and (III) a polymer crystal. Surprisingly, the results obtained for situation (II) generally agree best with experiment. We discuss possible reasons for this rule and an interesting exception.
Original languageEnglish
Pages (from-to)331-334
Number of pages4
JournalComputer physics communications
Issue number1-2
Publication statusPublished - 2002


  • IR-74816
  • Conjugated polymers
  • Ab-initio techniques
  • Excitons
  • METIS-206459


Dive into the research topics of 'Excitons in conjugated polymers from first principles'. Together they form a unique fingerprint.

Cite this