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Files | Description | Format |
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application/pdf ![]() ![]() | 1986_goalwin |
Description
Title: | Ab initio Hartree-Fock and many body perturbation theory calculation of the energies of the excited states of some materials |
Author(s): | Goalwin, Patrick William |
Doctoral Committee Chair(s): | Kunz, A.B. |
Department / Program: | Physics |
Discipline: | Physics |
Degree Granting Institution: | University of Illinois at Urbana-Champaign |
Degree: | Ph.D. |
Genre: | Dissertation |
Subject(s): | Unrestricted Hartree-Fock (UHF)
many body perturbation theory excited states |
Abstract: | In 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. |
Issue Date: | 1986 |
Genre: | Dissertation / Thesis |
Type: | Text |
Language: | English |
URI: | http://hdl.handle.net/2142/25260 |
Rights Information: | Copyright 1986 Patrick William Goalwin |
Date Available in IDEALS: | 2011-06-03 |
Identifier in Online Catalog: | 933703 |
This item appears in the following Collection(s)
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Graduate Dissertations and Theses at Illinois
Graduate Theses and Dissertations at Illinois -
Dissertations and Theses - Physics
Dissertations in Physics