Browsing Physics and Astronomy Electronic Theses and Dissertations (UMKC) by Title "First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method"
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First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method
(University of Missouri--Kansas City, 2017)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 ...