Introduction of a Fully Relativistic Capable Basis Set in the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method
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Abstract
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 laser crystal and luminescent applications. To overcome these challenges, new methods must be created to improve the electron orbital wavefunction and interactions. In this work, a method has been developed to create new analytical four-component, fully-relativistic and single-component scalar relativistic descriptions of the atomic orbital wave functions from Grasp2K numerically represented atomic orbitals. In addition, adapted theory for the calculation of the relativistic kinetic energy contribution to Hamiltonian which bypasses directly solving the Dirac equation has been explicated. The orbital description improvements are tested against YAG, YBCO, SnO2 and BiF3. The improvements to the basis set reflect an improvement in both computational speed and accuracy
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Abstract -- List of illustrations -- List of tables -- Introduction -- Methods -- Scalar relativistic basis set improvements -- Adaptation of relativistic kinetic energy theory - Conclusions and future work -- References
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M. S.