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 fundamental question in materials science:
How can we architect the atomic blueprints for the next generation of energy and quantum technologies?
Our approach combines Density Functional Theory (DFT), Monte Carlo simulations, and Machine Learning (ML) to predict material properties from electronic structure—bridging atomic-scale behavior with macroscopic functionality. By linking fundamental theory with experimentally relevant outcomes, we predict material behavior before synthesis, reducing trial-and-error and accelerating discovery.
Our work spans three interconnected areas, each addressing specific scientific challenges:
Disordered Alloys – Understanding how atomic-scale disorder controls mechanical, magnetic, and electronic functionality in Heusler and high-entropy alloys for spintronic applications.
Quantum and Low-Dimensional Materials – Engineering MXenes, monolayers, and single molecules systems for quantum technologies, spintronics, and energy conversion.
Interpretable Machine Learning – Developing physics-informed ML models to predict defect-host systems for spin qubits, catalysts, and other functional materials.
These themes contribute directly to global 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.