The Galli group webpage

Current Projects

Methods and Codes

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.

Solar to Fuel

We study interfaces between light absorbers and water as well as light absorbers and catalysts present in electrochemical cells, using a variety of first principles techniques. This study is built upon our previous work on other complex interfaces.

Water and Solutions

We study solvation of simple ions, and water on surfaces in extended and confined media. We use ab-initio molecular dynamics with semi-local and non local density functionals, which we have also employed to study several weakly bonded systems.


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.

Deep Carbon

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.

Quantum 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 NSF-DMR, NSF-CCI, DOE-BES, ANL, Chicago-MRSEC, CHIMaD, CASP-EFRC, and the Sloan Foundation.