Diptarka Hait

Summary

We are broadly interested in developing and applying quantum mechanical methods to model chemical phenomena.

A primary focus is simulating electronic excited states to advance the use of light in energy sciences. Nonequilibrium dynamics induced by photoabsorption can enable chemical selectivity distinct from thermally activated reactions. An atomistic understanding of how photoprocesses channel absorbed energy can be obtained by tracing the relaxation dynamics over extended timescales. This requires electronic structure methods capable of accurately and efficiently simulating excited states. We are developing such methods by integrating insights from both wavefunction based methods and density functional theory (DFT). These techniques help elucidate strategies to control photoprocesses, enabling the design of better photoactive systems like organic LEDs or 3d transition metal photocatalysts. We extensively collaborate with experimental groups to apply our computational methods and advance our collective understanding of fundamental photochemistry and photophysics.  

We are also interested in ground state phenomena, especially those involving species with electronic structure inadequately described by traditional mean-field DFT. Some areas of particular interest include open-shell systems like transition metal complexes, many body interactions in the condensed phase, catalysis, and chemical bonding.