Seenivasan Hariharan

Biography

I have extensive experience in simulating reactions at molecule-surface interface using both static (density functional theory) and dynamic methods (quantum wavepacket dynamics, on-the-fly or direct dynamics and classical molecular dynamics) to gain atomistic level understanding of elementary reactions pertaining to heterogeneous catalysis and degradation of carbon fibers at the low-earth orbits. My research encompasses study of variety of surface processes viz., adsorption, diffusion, dissociative chemisorption, energy dissipation, and desorption processes with systems involving molecules like H2O, CH4, CO and the ever-interesting O2 on metal, metal-alloy, insulator and graphene surfaces. Currently, I am working on applying quantum algorithms to heterogenous photocatalytic reactions. While I will be using the variational quantum eigensolver (VQE) in the noisy intermediate scale quantum (NISQ) era, I am working towards developing new algorithms based on quantum phase estimation (QPE) for the fault-tolerant era.