Halide perovskites are a class of materials with unique photophysical characteristics. We study the electronic structure of novel halide perovskites and the effects of phonon screening of excitons in halide perovskites.

2D materials such as graphene, transition metal dichalcogenides, and other novel layered materials host highly tunable electronic properties. We study methods to engineer the photophysics of these materials with defects and magnetism.

Using time-dependent density functional theory alongside the GW plus Bethe Salpeter equation approach we seek to understand both neutral and charged electronic excitations in organic molecules such as chromophores.

Harnessing solar energy to catalyze important chemical reactions is an vital technology for next-generation materials. We study novel photoanode and photocathode materials for applications in artificial photosynthesis and photocatalysis.

Metal-organic frameworks (MOFs) are highly porous materials that have been shown to be excellent materials for gas capture and release. Towards developing efficient gas capture technology for natural flue emissions, we develop machine learning technique and study the thermodynamics of gas binding in MOFs.

Quantum materials such as topological materials and multiferroics are novel classes of materials that have gained interest in recent years due to their interesting symmetry and magnetoelectric properties.

We develop and apply novel density functionals using the screened range separated hybrid functionals framework. Much of this work focuses on the Wannier localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional as we benchmark it and apply it to the calculation of band gaps, optical absorption spectra, phonons, defects, and more.

Large materials databases such as the Materials Project make it possible to screen hundreds of thousands of materials for specific applications. We develop high-throughput workflows and machine learning techniques to identify novel functional materials.

Novel many-body perturbation theory (MBPT) methods open pathways for first principles calculations with higher accuracy than standard methodologies. We apply advanced methods such as GW-BSE to study optical properties of materials with excitonic behavior. We are also actively developing advancements in the GW-BSE such as including carrier doping effects and exciton phonon interactions.