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dc.contributor.advisorRulis, Paul Michael, 1976-
dc.contributor.authorThomas, Patrick Ryan
dc.date.issued2020
dc.date.submitted2020 Fall
dc.descriptionTitle from PDF of title page viewed January 12, 2021
dc.descriptionDissertation advisor: Paul Rulis
dc.descriptionVita
dc.descriptionIncludes bibliographical references (pages 96-104)
dc.descriptionThesis (Ph.D.)--Department of Physics & Astronomy and Department of Mathematics & Statistics. University of Missouri--Kansas City, 2020
dc.description.abstractNovel properties may be induced in a host material by doping it with high Z elements to alter its underlying electronic states. Presently, no method exists that can accurately capture both large system sizes and the intricate fundamental physics of the induced multiplet states in the electronic structure. As part of a collaborative effort to merge a configuration interaction (CI) and density functional theory (DFT) method into one method that is capable of calculating the properties of high Z doped materials, an entirely new scheme for relativistic consideration of a localized orbital basis set and energy calculation was devised. This work presents a novel scheme for the creation of single-component scalar relativistic and four-component fully relativistic atomic orbital basis sets of Gaussian-type functions. A minimal norm least squares method was used to fit numerically represented, four-component Dirac spinors into a set of Gaussian basis functions possessing exponential coefficients expressed over a geometric series. A simultaneous parameter sweep of both the maximum range of exponential coefficients and number of terms in the expansion for each quantum number was used to optimize the basis set efficiency. An algorithm that circumvents the error prone direct calculation of relativistic kinetic energy terms has been adapted from the CI method of our collaborator into one compatible with the Orthogonalized Linear Combination of Atomic Orbitals DFT package. Lastly, an application of the current state-of-the-art in high-throughput relativistic DFT to a well-known material science problem will be discussed.
dc.description.tableofcontentsIntroduction -- Methods -- Fully Relativistic Capable Basis Set Creation -- Inclusion of Relativistic Kinetic Energy Theory -- Hydrogen Trapping in Fecrni Alloys -- Conclusion and future works -- Appendix A. Python Codes -- Appendix B. Code Operation Examples
dc.format.extentxii, 105 pages
dc.identifier.urihttps://hdl.handle.net/10355/79682
dc.subject.lcshElectronic structure
dc.subject.otherDissertation -- University of Missouri--Kansas City -- Physics
dc.subject.otherDissertation -- University of Missouri--Kansas City -- Mathematics
dc.titleEnabling Electronic Structure Calculations of High Z Element Containing Materials Using Dirac Relativistic DFT Methods
thesis.degree.disciplinePhysics (UMKC)
thesis.degree.disciplineMathematics (UMKC)
thesis.degree.grantorUniversity of Missouri--Kansas City
thesis.degree.levelDoctoral
thesis.degree.namePh.D. (Doctor of Philosophy)


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