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dc.contributor.advisorRulis, Paul Michael, 1976-
dc.contributor.authorWalker, Benjamin
dc.date.issued2017
dc.date.submitted2017 Fall
dc.descriptionTitle from PDF of title page viewed January 29, 2018
dc.descriptionDissertation advisor: Paul Rulis
dc.descriptionVita
dc.descriptionIncludes bibliographical references (pages 181-193)
dc.descriptionThesis (Ph.D.)--Department of Physics and Astronomy and Department of Chemistry. University of Missouri--Kansas City, 2017
dc.description.abstractComputation of highly-localized multiplet energy levels of transition metal dopants is essential to the design of materials such as laser host crystals. A purely first-principles density functional theory-configuration interaction (DFT-CI) hybrid computational method has been developed to accurately compute multiplet energy levels for single atoms of carbon, nitrogen, oxygen, sodium, aluminum, silicon, titanium, and chromium. The multiplet energy levels have been computed with close experimental agreement in terms of magnitude and degeneracy, and the method does not depend on empirical information (i.e. Racah parameters). The computed multiplet energy level results are distributed according to term symbols, which are then compared to experimentally-observed multiplet energy levels. The hybrid method consists of analytic computation of two-electron integrals via the DFT-based orthogonalized linear combination of atomic orbitals (OLCAO) method, which are subsequently used as input for the CI-based discrete variational multi-electron (DVME) method to obtain the multiplet energy values. Development of this hybrid method led to the correction of existing Fortran subroutines in the previous version of the OLCAO program suite, resulting in increased accuracy in the computation of optical properties (dielectric function and energy loss function).eng
dc.description.tableofcontentsIntroduction -- Methods -- Results and discussion -- Multiplet state computation with DFT-CI hybrid method -- Future work -- Appendix A. Mathematical formalism -- Appendix B. Program code
dc.format.extentxi, 195 pages
dc.identifier.urihttps://hdl.handle.net/10355/62658
dc.publisherUniversity of Missouri--Kansas Cityeng
dc.subject.lcshDensity functionals
dc.subject.otherDissertation -- University of Missouri--Kansas City -- Physics
dc.subject.otherDissertation -- University of Missouri--Kansas City -- Chemistry
dc.titleFirst-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Methodeng
dc.typeThesiseng
thesis.degree.disciplinePhysics (UMKC)
thesis.degree.disciplineChemistry (UMKC)
thesis.degree.grantorUniversity of Missouri--Kansas City
thesis.degree.levelDoctoral
thesis.degree.namePh.D.


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