Excitons in conjugated polymers from first principles

Horst van der, J.-W. and Bobbert, P.A. and Pasveer, W.F. and Michels, M.A.J. and Brocks, G. and Kelly, P.J. (2002) Excitons in conjugated polymers from first principles. Computer Physics Communications, 147 (1-2). pp. 331-334. ISSN 0010-4655

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Abstract:	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.
Item Type:	Article
Copyright:	© 2002 Elsevier
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/74816
Official URL:	http://dx.doi.org/10.1016/S0010-4655(02)00297-7
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