We develop methods and codes to understand and predict the properties of molecules and condensed systems.
We study nanostructured materials for solar cell applications, in particular solids of nanoparticles, using electronic structure calculations based on density functional and many body perturbation theory.
We develop simulation frameworks to investigate thermal transport in nanostructured materials, which are based on molecular dynamics and on the Boltzman transport equation. One of our foci is the prediction of the figure of merit of thermoelectric materials.
We study carbon bearing solids and fluids under pressure, at the conditions of the deep Earth and systems under pressure which could lead to the discovery of new materials.
We study spin defects in wide-band gap semiconductors, in search of promising systems for the realization of quantum bits, or qubits, in solid-state environments. Our current focus is on carbide and nitride materials.
We gratefully acknowledge support from DOE-BES, NSF-CCI, ANL, Chicago-MRSEC, CHIMaD, and CASP-EFRC.