This project carries out large-scale quantum simulations of light-activated processes in materials so as to tackle two classes of problems: the design of (1) sustainable materials that efficiently capture and convert solar energy, and (2) materials to build novel, optically addressable quantum platforms, including quantum sensors.

Simulations of electronic excited state properties of heterogeneous materials—including defects and interfaces—couple first-principles molecular dynamics and electronic structure methods beyond density functional theory, as implemented in the Qbox and WEST open-source code.

This work simulates point defects in wide band gap semiconductors for the realization of qubit and quantum sensors, as well as assemblies of nanostructured building-blocks that are present. It will deliver predictions of the structural and electronic properties of heterogeneous systems to be compared against experiment so as to obtain an integrated mechanistic understanding of the interaction of defective and nanostructured materials with light, in addition to validated data for systems of interest for sustainability and quantum technologies.