Browsing Physics and Astronomy Electronic Theses and Dissertations (UMKC) by Title "Introduction of a Fully Relativistic Capable Basis Set in the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method"
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Introduction of a Fully Relativistic Capable Basis Set in the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method
(2014-09-30)Large simulation cell sizes, relativistic effects, and the need to correctly model excited state properties are major impediments to the accurate prediction of the optical properties of candidate materials for solid-state ...