Rudra Banerjee leads the Materials Advancing a Viable ENergy future (MAVENs) Group in the Department of Physics and Nanotechnology at SRMIST, Kattankulathur. His research investigates how atomic-scale disorder, chemical mixing, and point defects govern collective material behaviour — examining the physical mechanisms by which microscopic structure dictates macroscopic magnetic, catalytic, and quantum response.

His group combines density functional theory, Green’s-function methods (KKR-CPA), classical Monte Carlo, and spin-dynamics simulations to model electronic structure, magnetic phase transitions, and catalytic adsorption across disordered Heusler alloys, two-dimensional MXenes, and transition-metal dichalcogenides. For large compositional spaces, he develops physically interpretable machine-learning workflows to guide first-principles defect screening.

Beyond research, he teaches classical mechanics, mathematical methods, computational physics, and graduate-level computational materials science, having developed an open graduate monograph on Density Functional Theory for PhD coursework.