An orbital dependent local spin density-functional (LSD) scheme with a generated exchange, the LSD GX scheme, has been developed based on the correct normalization conditions of an electron gas. This scheme contains no adjustable parameters; the B$ sb1$, B$ sb2$ and $ alpha sp lim$ are constant for all atoms once the shape of the Fermi hole is chosen. These parameters are rigorously calculated using an unspecified Fermi hole correlation factor and they give an exchange density which reduces exactly to the homogeneous free electron gas one at the high electron density limit. / The LSD GX exchange density is corrected for self-interaction (SI) by splitting the total Fermi hole correlation factor into pure-exchange and self-interaction holes. / These new LSD and SI corrected schemes are compared to each other. They also compare very well theoretically and numerically (total energies and eigenvalues) with other local schemes current in the literature. / New equations for the IP and electronegativities of the atoms in these local schemes are derived which give good results.
| Identifer | oai:union.ndltd.org:LACETR/oai:collectionscanada.gc.ca:QMM.75359 |
| Date | January 1986 |
| Creators | Manoli, Soheil Dimitri. |
| Publisher | McGill University |
| Source Sets | Library and Archives Canada ETDs Repository / Centre d'archives des thèses électroniques de Bibliothèque et Archives Canada |
| Language | English |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
| Format | application/pdf |
| Coverage | Doctor of Philosophy (Department of Chemistry.) |
| Rights | All items in eScholarship@McGill are protected by copyright with all rights reserved unless otherwise indicated. |
| Relation | alephsysno: 000417460, proquestno: AAINL38288, Theses scanned by UMI/ProQuest. |
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