University of Illinois at Urbana-Champaign
Ab initio Hartree-Fock and many body perturbation theory calculation of the energies of the excited states of some materials
Abstract
dc:descriptionIn this thesis the use of the Unrestricted Hartree-Fock technique augmented by many body perturbation theory techniques and symmetry projection methods in the study of the energies of the excited states of atomic, molecular and solid state systems is investigated. A perturbation method for finding relativistic corrections to the energy is also investigated. Results are presented which indicate that many body perturbation theory substantially improves Hartree-Fock energies, that symmetry projection enables one to calculate the energies of excited state singlets, and that one can compute relativistic corrections for free atoms but one cannot compute enhancement effects in the spin-orbit parameter due to atomic overlap in solids.
Degree
thesis:*- Name thesis:degree_name
- Ph.D.
- Level thesis:degree_level
- Dissertation
- Discipline thesis:degree_discipline
- Physics
- Grantor
- University of Illinois at Urbana-Champaign
- Year dc:date
- 2011
Author and committee
dc:creator, dc:contributor.*- Author dc:creator
-
- Goalwin, Patrick William
- Contributors dc:contributor
-
- Kunz, A.B.
Subjects
dc:subject × 3Rights
dc:rights- Statement dc:rights
-
- Copyright 1986 Patrick William Goalwin
- Language dc:language
- en
Identifiers
dc:identifier.*- Identifier
- 933703
- OAI identifier oai:identifier
- oai:www.ideals.illinois.edu:2142/25260