Pathological aspects of restricted Hartree–Fock band calculations for metallic chains
✍ Scribed by Joseph Delhalle; Jean-Louis Calais
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 689 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
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Analysis of the restrIcted Hartree-Fock (RHF) ewhange potentml IS presented. In po1ymer.c chams, a reIatmn between the short-rangeness of the exchange and the ener\_w gap IS observed. In metalhc systems, the exchange IS of long-range and correlation corrections are expected to be unportant The vahdl
An instability condition is derived for the Hartree-Fock solution so that it can be applied to the system in which the highest occupied and the lowest unoccupied bands cross at the in-between point in the Brillouin zone. The instability check developed here is further applied to a metallic single-wa