You may say we are a dreamer
MAVENs (Materials Advancing a Viable ENergy Future), led by Dr. Rudra Banerjee, is based in the Department of Physics and Nanotechnology at the SRM Institute of Science and Technology.
We address a central question in computational materials science:
How do we computationally design materials that solve energy and quantum challenges?
Our approach combines Density Functional Theory (DFT), Monte Carlo simulations, and Machine Learning (ML) to predict material properties from electronic structure—bridging atomic-scale behaviour with macroscopic functionality. By linking fundamental theory with experimentally relevant outcomes, we predict material behaviour before synthesis, reducing trial-and-error and accelerating discovery.
Our work spans three interconnected areas, each addressing specific scientific challenges:
Energy Materials by Design – Identifying electronic-structure control variables that govern catalytic, magnetic, and electronic functionality in itinerant systems.
Quantum Materials by Design – Tracking how local electronic features survive into collective spin-dependent responses in defect systems, disordered alloys, and layered materials.
Interpretable Machine Learning – Developing physics-informed ML models that discover materials while preserving the insight that makes predictions transferable.
These themes contribute to broader efforts in clean energy, quantum technologies, and advanced manufacturing.
We collaborate with experimental groups at SRM Institute and worldwide, partnering with researchers in quantum materials and 2D systems to ensure our computational predictions are validated and translated into real-world applications.
We welcome M.Sc. and graduate students in physics, chemistry, or materials science interested in computational materials research. Develop expertise in ab-initio DFT and ML-driven materials screening while contributing to technologies shaping a sustainable, quantum-enabled future.