Current Projects

Methods and Codes

We develop methods and codes to understand and predict the properties of molecules and condensed systems. In particular we focus on first principles molecular dynamics (FPMD), many body perturbation theory (MBPT) methods, advanced sampling techniques, and theoretical deveopments for understanding thermal transport.

• FPMD and MBPT
• Thermal Transport

Materials for Quantum Technologies

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 are also studying materials for neuromorphic computing applications.

• Quantum Information
• Materials for Neuromorphic Devices

Materials for Sustainable Energy

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. We examine a variety of complex interfaces and nanostructured materials. We also study fundamental properties of aqueous solutions, including in extreme environments.

• Materials to Harvest Sunlight
• Nanostructured Materials
• Water and Solutions
• Materials in Extreme Environments

Reproducible Papers

We develop the open source software Qresp, "Curation and Exploration of Reproducible Scientific Papers," which facilitates the organization, annotation, and exploration of data presented in scientific papers.