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Electronic Excitations In Ytio3 Using Tddft And Electronic Structure Using A Multiresolution Framework, William Scott Thornton

Doctoral Dissertations

We performed ab initio studies of the electronic excitation spectra of the ferro- magnetic, Mott-insulator YTiO3 using density functional theory (DFT) and time- dependent density functional theory (TDDFT). In the ground state description, we included a Hubbard U to account for the strong correlations present within the d states on the cation. The excitation spectra was calculated using TDDFT linear response formalism in both the optical limit and the limit of large wavevector transfer. In order to identify the local d-d transitions in the response, we also computed the density response of YTiO3 using a novel technique where the basis …