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A symmetry problem in polymer calculations

✍ Scribed by Seamus F. O'Shea; David P. Santry

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
236 KB
Volume
25
Category
Article
ISSN
0009-2614

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✦ Synopsis

It is shown by a symmetry argument that the band gap in a symmetric polyene must be zero in the restricted single determinant approximation. Spurious band gaps can arise in SCF calculations when the symmetry of the lattice is not refixted in the lattice sums. The consequences of this symmetry probIem are discussed.

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