Shared more. Cited more. Safe forever.
    • advanced search
    • submit works
    • about
    • help
    • contact us
    • login
    View Item 
    •   MOspace Home
    • University of Missouri-Kansas City
    • School of Graduate Studies (UMKC)
    • Theses and Dissertations (UMKC)
    • Dissertations (UMKC)
    • 2017 Dissertations (UMKC)
    • 2017 UMKC Dissertations - Freely Available Online
    • View Item
    •   MOspace Home
    • University of Missouri-Kansas City
    • School of Graduate Studies (UMKC)
    • Theses and Dissertations (UMKC)
    • Dissertations (UMKC)
    • 2017 Dissertations (UMKC)
    • 2017 UMKC Dissertations - Freely Available Online
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.
    advanced searchsubmit worksabouthelpcontact us

    Browse

    All of MOspaceCommunities & CollectionsDate IssuedAuthor/ContributorTitleIdentifierThesis DepartmentThesis AdvisorThesis SemesterThis CollectionDate IssuedAuthor/ContributorTitleIdentifierThesis DepartmentThesis AdvisorThesis Semester

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular AuthorsStatistics by Referrer

    First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method

    Walker, Benjamin
    View/Open
    [PDF] First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method (2.956Mb)
    [PDF] 3 center (112.3Kb)
    [PDF] Cr data (94.23Kb)
    [PDF] KE (121.2Kb)
    [PDF] mom (201.9Kb)
    [PDF] Ti data (54.58Kb)
    Date
    2017
    Format
    Thesis
    Metadata
    [+] Show full item record
    Abstract
    Computation 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).
    Table of Contents
    Introduction -- Methods -- Results and discussion -- Multiplet state computation with DFT-CI hybrid method -- Future work -- Appendix A. Mathematical formalism -- Appendix B. Program code
    URI
    https://hdl.handle.net/10355/62658
    Degree
    Ph.D.
    Thesis Department
    Physics (UMKC)
     
    Chemistry (UMKC)
     
    Collections
    • Physics and Astronomy Electronic Theses and Dissertations (UMKC)
    • Chemistry Electronic Theses and Dissertations (UMKC)
    • 2017 UMKC Dissertations - Freely Available Online

    If you encounter harmful or offensive content or language on this site please email us at harmfulcontent@umkc.edu. To learn more read our Harmful Content in Library and Archives Collections Policy.

    Send Feedback
    hosted by University of Missouri Library Systems
     

     


    If you encounter harmful or offensive content or language on this site please email us at harmfulcontent@umkc.edu. To learn more read our Harmful Content in Library and Archives Collections Policy.

    Send Feedback
    hosted by University of Missouri Library Systems