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Density matrix renormalization calculations of the relaxed energies and solitonic structures of polydiacetylene

Abstract:

The density matrix renormalization group method is applied to the Pariser-Parr-Pople-Peierls model to calculate the energies and associated structures of the low-lying states of polydiacetylene. The extrinsic dimerization of polydiacetylene, arising from the electrons in py orbitals in the triple bonds, is explicitly calculated. We find the following results. (i) Electronic interactions result in a twofold increase in the ground state dimerization, and a twofold decrease in the electronic cor...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.67.245202

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Bursill, RJ More by this author
Journal:
PHYSICAL REVIEW B
Volume:
67
Issue:
24
Pages:
2452021-2452029
Publication date:
2003-06-27
DOI:
EISSN:
1095-3795
ISSN:
1098-0121
URN:
uuid:ffb02080-a84f-4240-b8ff-bb14de295a98
Source identifiers:
38709
Local pid:
pubs:38709
Language:
English

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