Local-density-functional results for the dimerization oftrans-polyacetylene: Relationship to the band-gap problem
- 15 March 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 35 (8) , 4180-4183
- https://doi.org/10.1103/physrevb.35.4180
Abstract
We report the results of a computational study of the dimerization of the all-trans-polyacetylene chain within the local-density-func- tional formalism employing the Gáspár-Kohn-Sham exchange-correlation potential. Our calculated bond alternation at equilibrium is less than experimentally implied by roughly a factor of 3. Evidence is presented that suggests that this underestimation of dimerization is closely connected with the much discussed band-gap problem in local-density-functional theory.Keywords
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