Our research focuses on the development and application of theoretical tools to calculate, understand, and rationally design functional materials – working closely with experimentalists during each step. The ultimate motivation of our research is to accurately predict the properties of multifunctional materials – either previously synthesized or yet to be made – largely using first-principles calculation techniques. Of particular interest to us are technologically important problems in energy generation and conversion, especially those requiring an accurate understanding of electron dynamics. Examples of techniques and systems that are currently studied in our group include time-dependent density functional theory for photovoltaic materials, electron transport in chromophore-functionalized carbon nanosystems, optoelectronic effects in core-shell semiconductor nanowires, and large-scale, first-principles calculations for predicting growth and electronic properties of nanomaterials.
