Welcome to the Computational Materials Science Group!
Our research group operates at the forefront of theoretical condensed matter physics, quantum chemistry, computational materials science, high-performance computing, and machine learning, to study the properties, behavior, and design of materials.
By fostering close collaborations with experimentalists, we create a dynamic synergy between theory, computation, and experiment, driving innovation in materials research. Our primary focus is on developing novel computational methodologies to gain fundamental insights into thin-film growth processes across various deposition techniques, including CVD, MOCVD, MBE, and hybrid-MBE. Additionally, we design next-generation materials for diverse applications by integrating multi-physics simulations—spanning Newtonian mechanics-based reactive simulations to quantum-mechanical calculations—with AI-driven approaches. By pushing the boundaries of materials discovery, we aim to accelerate the development of transformative technologies.
Group Members
- Nadire Nayir - Group Leader
- Dibyashri Talukdar - Ph.D Student
- Cem Sanga - Ph.D Student