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The electronic structure of conjugated polymers

Abstract:

The density matrix renormalisation group (DMRG) method is a powerful computational technique for calculating the electronic and geometrical structures of one-dimensional conjugated polymers. First, we solve the Pariser-Parr-Pople-Peierls model for trans-polyene oligomers. We investigate the energies and solitonic structures. Next, we solve the Pariser-Parr-Pople model for the light emitting phenyl polymers, and ascertain the nature of the excited states. Finally, we discuss how the DMRG metho...

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Host title:
SYNTHETIC METALS
Volume:
119
Issue:
1-3
Pages:
251-252
Publication date:
2001-03-15
DOI:
ISSN:
0379-6779
Keywords:
Pubs id:
pubs:37870
UUID:
uuid:ad4a8ba4-0939-4b88-9322-5e4b5f798a75
Local pid:
pubs:37870
Source identifiers:
37870
Deposit date:
2013-11-17

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