✦ LIBER ✦

New implementation of a program to calculate correlated band structures of polymers: An application to the band structure of polyparaphenylene (PPP)

✍ Scribed by Ian J. Palmer; Janos Ladik

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 485 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540150803

No coin nor oath required. For personal study only.

✦ Synopsis

A new program has recently been implemented with the aim of extending quasi-particle (QP) band structure calculations to polymers with larger unit cells. The theoretical background is briefly reviewed and the new algorithm described, which has been optimized for machines with vector processors. To illustrate the usefulness of this technique, calculations have been performed on polyparaphenylene (PPP) using a double-zeta basis set. The calculated QP band gap between the valence and conduction bands is 2.3 eV, which compares favorably with the experimental value of 2.8 eV. The self-consistent field (SCF) result with the same double-zeta basis set is 8.7 eV.

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