Rohra S, Engel E, Görling A (2006)
Publication Type: Journal article, Original article
Publication year: 2006
Original Authors: Rohra S., Engel E., Görling A.
Publisher: American Physical Society
Book Volume: 74
Article Number: 045119
Journal Issue: 4
DOI: 10.1103/PhysRevB.74.045119
The exact-exchange (EXX) Kohn-Sham formalism, which treats exchange interactions exactly within density-functional theory, is applied to one-dimensional periodic systems. The underlying implementation does not rely on specific symmetries of the considered system and can be applied to any kind of periodic structure in one to three dimensions. As a test system, trans-polyacetylene, both in the form of an isolated chain and in the bulk geometry has been investigated. Within the EXX scheme, bandstructures and independent particle response functions are calculated and compared to experimental data as well as to data calculated by several other methods. Compared to results from the local-density approximation, the EXX method leads to an increased value for the band gap, in line with similar observations for three-dimensional semiconductors. An inclusion of correlation potentials within the local density approximation or generalized gradient approximations leads to only negligible effects in the bandstructure. The EXX band gaps are in good agreement with experimental data for bulk trans-polyacetylene. Packing effects of the chains in bulk trans-polyacetylene are found to reduce the band gap by about 0.5 eV. © 2006 The American Physical Society.
APA:
Rohra, S., Engel, E., & Görling, A. (2006). Exact-exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems. Physical Review B, 74(4). https://doi.org/10.1103/PhysRevB.74.045119
MLA:
Rohra, Stefan, E. Engel, and Andreas Görling. "Exact-exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems." Physical Review B 74.4 (2006).
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