{"id":{"repo_id":"wurz-thes","oai_identifier":"oai:opus.bibliothek.uni-wuerzburg.de:861"},"canonical_url":"https://search.dev.ndltd.org/etd/wurz-thes/oai:opus.bibliothek.uni-wuerzburg.de:861","repository":{"repo_id":"wurz-thes","name":"Universität Wüzburg","base_url":"https://opus.bibliothek.uni-wuerzburg.de/oai"},"display":{"title":"Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters","abstract":"In this work we have developed the method of back-transfoprmation within the Douglas-Kroll-Hess (DKH) framework, which has simplified the picture-change consistent transformation of first-order property operators in the DKH approach, making the implementation feasible. This has enabled us to implement the first all-electron scalar relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the expressions for the evaluation of hyperfine structurs and two-component unrestricted treatment of g-tensor within the Resolution of Identity Dirac Kohn Sham method developed by Stanoslav Komorovsky and Michal Repisky in collaboration with other members of the group of V. G. Malkin. All these approaches have been extensively validated.","abstract_html":"In this work we have developed the method of back-transfoprmation within the Douglas-Kroll-Hess (DKH) framework, which has simplified the picture-change consistent transformation of first-order property operators in the DKH approach, making the implementation feasible. This has enabled us to implement the first all-electron scalar relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the expressions for the evaluation of hyperfine structurs and two-component unrestricted treatment of g-tensor within the Resolution of Identity Dirac Kohn Sham method developed by Stanoslav Komorovsky and Michal Repisky in collaboration with other members of the group of V. G. Malkin. All these approaches have been extensively validated.","abstract_has_math":false,"creators":["Malkin Ondik, Irina"],"institution":"Universität Würzburg","degree_name":null,"degree_level":"thesis.doctoral","degree_discipline":null,"degree_department":null,"school":null,"contributors":["Kaupp, Martin"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2006,"date_issued":"2006-08-03","date_published":"2006-08-03","updated_at":"2026-07-24T06:11:27Z","subjects":["relativistisch","g-Tensor","Hyperfinekopplungskonstante","DKH","DKS2-RI","relativistic","hyperfine coupling constant","DKS-RI"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/861","outbound_label":"Repository record","outbound_source":"source_url"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kaupp, Martin"]},{"key":"dc:creator","label":"Author","values":["Malkin Ondik, Irina"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:publisher","label":"Institution","values":["Universität Würzburg"]},{"key":"dc:type","label":"Dc Type","values":["doctoralThesis"]},{"key":"thesis:degree_level","label":"Degree Level","values":["thesis.doctoral"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Universität Würzburg"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["relativistisch","g-Tensor","Hyperfinekopplungskonstante","DKH","DKS2-RI","relativistic","hyperfine coupling constant","DKS-RI"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["In this work we have developed the method of back-transfoprmation within the Douglas-Kroll-Hess (DKH) framework, which has simplified the picture-change consistent transformation of first-order property operators in the DKH approach, making the implementation feasible. This has enabled us to implement the first all-electron scalar relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the expressions for the evaluation of hyperfine structurs and two-component unrestricted treatment of g-tensor within the Resolution of Identity Dirac Kohn Sham method developed by Stanoslav Komorovsky and Michal Repisky in collaboration with other members of the group of V. G. Malkin. All these approaches have been extensively validated.","In dieser Arbeit entwickelten wir ein Rücktransformations-Verfahren, das im Rahmen der relativistischen Douglas-Kroll-Hess (DKH) Methode die Picture-Change-konsistente Transformation von Eigenschaftsoperatoren erster Ordnung vereinfacht. Dies ermöglichte uns, die ersten skalar-relativistischen Allelektronen-Berechnungen von Hyperfinekopplungskonstanten auf DKH2-Niveau zu implementieren. Darüber hinaus entwickelten wir eine allgemeine relativistische zweikomponentige Methode für spin-polarisierte Berechnungen von elektronischen g-Tensoren. Zusätzlich leiteten wir die Gleichungen für die Berechnungen der von Stanislav Komorovsky und Michal Repisky entwickelten Resolution-of-Identity-Dirac-Kohn-Sham-Methode her. Alle diese Verfahren wurden in umfangreichen Studien validiert."]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters","Entwicklung, Validierung und Anwendung von neuen relativistichen Methoden für spin-polarisierte zweikomponentige Allelektronen-Berechnungen von EPR Parametern."]}]}],"canonical_facts":{"dc:contributor":["Kaupp, Martin"],"dc:creator":["Malkin Ondik, Irina"],"dc:description.abstract":["In this work we have developed the method of back-transfoprmation within the Douglas-Kroll-Hess (DKH) framework, which has simplified the picture-change consistent transformation of first-order property operators in the DKH approach, making the implementation feasible. This has enabled us to implement the first all-electron scalar relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the expressions for the evaluation of hyperfine structurs and two-component unrestricted treatment of g-tensor within the Resolution of Identity Dirac Kohn Sham method developed by Stanoslav Komorovsky and Michal Repisky in collaboration with other members of the group of V. G. Malkin. All these approaches have been extensively validated.","In dieser Arbeit entwickelten wir ein Rücktransformations-Verfahren, das im Rahmen der relativistischen Douglas-Kroll-Hess (DKH) Methode die Picture-Change-konsistente Transformation von Eigenschaftsoperatoren erster Ordnung vereinfacht. Dies ermöglichte uns, die ersten skalar-relativistischen Allelektronen-Berechnungen von Hyperfinekopplungskonstanten auf DKH2-Niveau zu implementieren. Darüber hinaus entwickelten wir eine allgemeine relativistische zweikomponentige Methode für spin-polarisierte Berechnungen von elektronischen g-Tensoren. Zusätzlich leiteten wir die Gleichungen für die Berechnungen der von Stanislav Komorovsky und Michal Repisky entwickelten Resolution-of-Identity-Dirac-Kohn-Sham-Methode her. Alle diese Verfahren wurden in umfangreichen Studien validiert."],"dc:format.medium":["application/pdf"],"dc:publisher":["Universität Würzburg"],"dc:subject":["relativistisch","g-Tensor","Hyperfinekopplungskonstante","DKH","DKS2-RI","relativistic","hyperfine coupling constant","DKS-RI"],"dc:title":["Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters","Entwicklung, Validierung und Anwendung von neuen relativistichen Methoden für spin-polarisierte zweikomponentige Allelektronen-Berechnungen von EPR Parametern."],"dc:type":["doctoralThesis"],"thesis:degree_level":["thesis.doctoral"],"thesis:institution_name":["Universität Würzburg"]},"updated_at":"2026-07-24T06:11:27Z"}