{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/18893"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/18893","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Quasiparticle calculations in atoms and many-body core-valence partitioning","abstract":"\"The central work of this thesis is many-body Green's Function Method calculations in atoms using Hedin's GW approximation with various vertex corrections, leading to polarizabilities and quasiparticle energies, which are electron addition (removal) energies corresponding to the lowest few unoccupied (highest few occupied) electron states. Issues of gauge symmetry, conservation laws, Fermion statistics (crossing symmetry), and shake-up effects are discussed. We find GW with generalized RPA vertex corrections treats accurately ion core dipole polarizabilities and corrections to binding energies for one electron to stripped cores for many types of elements. Ordinary GW improves significantly over single-body method eigenvalues in open-shell atoms, though is still quite inaccurate in predicting s- d promotion energies in iron series elements. This suggests limitations in the applicability of GW in highly correlated solids. In addition to studying atomic many-body theory, we use our GW atom results to formulate an explicitly many-body approach to core-valence partitioning by fitting \"\"core-polarization potentials\"\" to GW's corrections beyond Hartree-Fock. This is a means of deriving an appropriate, effective valence Hamiltonian which is more rigorous than are usual approaches such as Hartree-Fock or local-density-functional theory. We test our valence Hamiltonians by carrying out virtually exact valence calculations in atoms and molecules, obtaining definitely improved agreement with experiment of predicted quantities. We also present local density-functional results in solids indicating that our method of core-valence partitioning should also affect solid-state many-body calculations.\"","abstract_html":""The central work of this thesis is many-body Green's Function Method calculations in atoms using Hedin's GW approximation with various vertex corrections, leading to polarizabilities and quasiparticle energies, which are electron addition (removal) energies corresponding to the lowest few unoccupied (highest few occupied) electron states. Issues of gauge symmetry, conservation laws, Fermion statistics (crossing symmetry), and shake-up effects are discussed. We find GW with generalized RPA vertex corrections treats accurately ion core dipole polarizabilities and corrections to binding energies for one electron to stripped cores for many types of elements. Ordinary GW improves significantly over single-body method eigenvalues in open-shell atoms, though is still quite inaccurate in predicting s- d promotion energies in iron series elements. This suggests limitations in the applicability of GW in highly correlated solids. In addition to studying atomic many-body theory, we use our GW atom results to formulate an explicitly many-body approach to core-valence partitioning by fitting ""core-polarization potentials"" to GW's corrections beyond Hartree-Fock. This is a means of deriving an appropriate, effective valence Hamiltonian which is more rigorous than are usual approaches such as Hartree-Fock or local-density-functional theory. We test our valence Hamiltonians by carrying out virtually exact valence calculations in atoms and molecules, obtaining definitely improved agreement with experiment of predicted quantities. We also present local density-functional results in solids indicating that our method of core-valence partitioning should also affect solid-state many-body calculations."","abstract_has_math":false,"creators":["Shirley, Eric Lawrence"],"institution":null,"degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Martin, Richard M."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-04-27T16:08:02Z","date_published":"2011-04-27T16:08:02Z","updated_at":"2026-07-22T22:25:11Z","subjects":["quasiparticle","quasiparticle calculations","atoms","many-body","core-valence partitioning","Green's Function Method","GW approximation","gauge symmetry","conservation law","fermion statistics","shake-up effects"],"languages":["en"],"rights":["1991 Eric Lawrence Shirley"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["3476326"],"render_values":[{"text":"3476326","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/18893","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Martin, Richard M."]},{"key":"dc:creator","label":"Author","values":["Shirley, Eric Lawrence"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-04-27T16:08:02Z","10000-01-01","1991"]},{"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."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["quasiparticle","quasiparticle calculations","atoms","many-body","core-valence partitioning","Green's Function Method","GW approximation","gauge symmetry","conservation law","fermion statistics","shake-up effects"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["1991 Eric Lawrence Shirley"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["3476326","http://hdl.handle.net/2142/18893"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["\"The central work of this thesis is many-body Green's Function Method calculations in atoms using Hedin's GW approximation with various vertex corrections, leading to polarizabilities and quasiparticle energies, which are electron addition (removal) energies corresponding to the lowest few unoccupied (highest few occupied) electron states. Issues of gauge symmetry, conservation laws, Fermion statistics (crossing symmetry), and shake-up effects are discussed. We find GW with generalized RPA vertex corrections treats accurately ion core dipole polarizabilities and corrections to binding energies for one electron to stripped cores for many types of elements. Ordinary GW improves significantly over single-body method eigenvalues in open-shell atoms, though is still quite inaccurate in predicting s- d promotion energies in iron series elements. This suggests limitations in the applicability of GW in highly correlated solids. In addition to studying atomic many-body theory, we use our GW atom results to formulate an explicitly many-body approach to core-valence partitioning by fitting \"\"core-polarization potentials\"\" to GW's corrections beyond Hartree-Fock. This is a means of deriving an appropriate, effective valence Hamiltonian which is more rigorous than are usual approaches such as Hartree-Fock or local-density-functional theory. We test our valence Hamiltonians by carrying out virtually exact valence calculations in atoms and molecules, obtaining definitely improved agreement with experiment of predicted quantities. We also present local density-functional results in solids indicating that our method of core-valence partitioning should also affect solid-state many-body calculations.\"","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-04-27T16:08:02Z No. of bitstreams: 1 1991_shirley.pdf: 8054414 bytes, checksum: 49162c10df08daba1f1375805e7b9918 (MD5)","Made available in DSpace on 2011-04-27T16:08:02Z (GMT). No. of bitstreams: 1 1991_shirley.pdf: 8054414 bytes, checksum: 49162c10df08daba1f1375805e7b9918 (MD5) Previous issue date: 1991","Restriction data tranferred 2014-07-01T11:12:18-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-27T16:08:02Z Item is restricted indefinitely.","Thesis","U of I Only"]},{"key":"dc:title","label":"Title","values":["Quasiparticle calculations in atoms and many-body core-valence partitioning"]}]}],"canonical_facts":{"dc:contributor":["Martin, Richard M."],"dc:creator":["Shirley, Eric Lawrence"],"dc:date":["2011-04-27T16:08:02Z","10000-01-01","1991"],"dc:description":["\"The central work of this thesis is many-body Green's Function Method calculations in atoms using Hedin's GW approximation with various vertex corrections, leading to polarizabilities and quasiparticle energies, which are electron addition (removal) energies corresponding to the lowest few unoccupied (highest few occupied) electron states. Issues of gauge symmetry, conservation laws, Fermion statistics (crossing symmetry), and shake-up effects are discussed. We find GW with generalized RPA vertex corrections treats accurately ion core dipole polarizabilities and corrections to binding energies for one electron to stripped cores for many types of elements. Ordinary GW improves significantly over single-body method eigenvalues in open-shell atoms, though is still quite inaccurate in predicting s- d promotion energies in iron series elements. This suggests limitations in the applicability of GW in highly correlated solids. In addition to studying atomic many-body theory, we use our GW atom results to formulate an explicitly many-body approach to core-valence partitioning by fitting \"\"core-polarization potentials\"\" to GW's corrections beyond Hartree-Fock. This is a means of deriving an appropriate, effective valence Hamiltonian which is more rigorous than are usual approaches such as Hartree-Fock or local-density-functional theory. We test our valence Hamiltonians by carrying out virtually exact valence calculations in atoms and molecules, obtaining definitely improved agreement with experiment of predicted quantities. We also present local density-functional results in solids indicating that our method of core-valence partitioning should also affect solid-state many-body calculations.\"","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-04-27T16:08:02Z No. of bitstreams: 1 1991_shirley.pdf: 8054414 bytes, checksum: 49162c10df08daba1f1375805e7b9918 (MD5)","Made available in DSpace on 2011-04-27T16:08:02Z (GMT). No. of bitstreams: 1 1991_shirley.pdf: 8054414 bytes, checksum: 49162c10df08daba1f1375805e7b9918 (MD5) Previous issue date: 1991","Restriction data tranferred 2014-07-01T11:12:18-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-27T16:08:02Z Item is restricted indefinitely.","Thesis","U of I Only"],"dc:identifier":["3476326","http://hdl.handle.net/2142/18893"],"dc:language":["en"],"dc:rights":["1991 Eric Lawrence Shirley"],"dc:subject":["quasiparticle","quasiparticle calculations","atoms","many-body","core-valence partitioning","Green's Function Method","GW approximation","gauge symmetry","conservation law","fermion statistics","shake-up effects"],"dc:title":["Quasiparticle calculations in atoms and many-body core-valence partitioning"],"dc:type":["Dissertation / Thesis","text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."]},"updated_at":"2026-07-22T22:25:11Z"}