New Methods in Condensed Matter Electronic Structure Theory

Prof. Emily A. Carter, Department of Chemistry and Biochemistry, University of California Los Angeles

The state-of-the-art method for calculating the electronic structure of condensed matter is currently density functional theory. It has had extraordinary successes, but sometimes inexplicable failures. A theory will be presented that treats a local region of interest with a systematically convergent approach embedded in a density functional description of the extended surroundings. This involves an embedding operator that acts on the electrons and nuclei in the region of interest. It allows us to not only improve locally the description of ground electronic states of, e.g., molecules on surfaces or impurities in solids, but also the ability to calculate localized excited electronic states. Time permitting, another spin-off of density functional theory will be discussed, namely one that permits a linear scaling algorithm, by solving directly for the density in lieu of the many-body electronic wavefunction.