My research is firmly grounded at the intersection of multiple disciplines, including quantum mechanics, condensed matter physics, materials science, applied mathematics, and computer science. My primary research objective is to enhance and advance the current algorithmic techiques used for ab initio modeling and simulation of nanoscale materials, specifically Kohn-Sham density functional theory within the finite-element framework (DFT-FE), with a focus on methods tailored towards extreme-scale computing. My current research problems focus on:

1. Development of efficient computational methods for handling non-local van der Waals functionals in finite-element based density functional theory calculations.

2. Leverage finite-element based DFT calculations with van der Waals corrections to understand the mechanism of electron beam-induced platinum clusterization on graphene sheets in the presence of hydroxide ions, a candidate pathway for the generation of green H2.