QCBED-DFT: a New Combination of Experiment and Theory for the Determination of Atomic and Electronic Structure and its Application to Strongly Correlated Electron Materials

This thesis demonstrates a new technique developed by the author, QCBED-DFT. It constrains the parameters that control density functional theory (DFT) as well as allowing them to be refined. It combines DFT with the experimental method of quantitative convergent-beam electron diffraction (QCBED) and has been successfully applied to two strongly correlated electron materials, NiO and CeB6.