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Optical Spectroscopy And The Contruction Of An Optimal Wannier Basis With Application To The Development Of Ab Initio Models, Robert Gerard Van Wesep

Doctoral Dissertations

Understanding the role of local orbital degrees of freedom in the behavior of solid state systems has long been understood as a key to unraveling the mysteries presented by complex transition metal compounds. A general approach to the many-body problem is density functional theory (DFT) and its time-dependent extension (TDDFT), which provide a realistic representation of the material-dependent symmetry and chemistry of a compound. Calculation of quantities in (TD)DFT are most often performed using the basis of Bloch states, which is not natural for investigating local degrees of freedom. The Wannier basis provides localized orbitals that retain all of the …