{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/25260"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/25260","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Ab initio Hartree-Fock and many body perturbation theory calculation of the energies of the excited states of some materials","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Goalwin, Patrick William"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Kunz, A.B."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-06-03T16:52:20Z","date_published":"2011-06-03T16:52:20Z","updated_at":"2026-07-22T22:25:24Z","subjects":["Unrestricted Hartree-Fock (UHF)","many body perturbation theory","excited states"],"languages":["en"],"rights":["Copyright 1986 Patrick William Goalwin"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["933703"],"render_values":[{"text":"933703","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/25260","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kunz, A.B."]},{"key":"dc:creator","label":"Author","values":["Goalwin, Patrick William"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-06-03T16:52:20Z","10000-01-01","1986"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation / Thesis","text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Unrestricted Hartree-Fock (UHF)","many body perturbation theory","excited states"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 1986 Patrick William Goalwin"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["933703","http://hdl.handle.net/2142/25260"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-03T16:52:20Z No. of bitstreams: 1 1986_goalwin.pdf: 2232522 bytes, checksum: eda012d51c646485b4f0b0974ce268c9 (MD5)","Made available in DSpace on 2011-06-03T16:52:20Z (GMT). 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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.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-03T16:52:20Z No. of bitstreams: 1 1986_goalwin.pdf: 2232522 bytes, checksum: eda012d51c646485b4f0b0974ce268c9 (MD5)","Made available in DSpace on 2011-06-03T16:52:20Z (GMT). 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