Density Functional Theory and Quantum Simulation Group

We are a newly established group in the School of Physical Sciences at NISER, funded through the Department of Atomic Energy (DAE), Department of Science and Technology (DST) and CSIR, Government of INDIA . Our research explores the interplay between structural, electronic, and magnetic properties of functional materials using computational methods. The corresponding effects and materials are of great interest for basic science and in addition have the potential to trigger new technological developments. By elucidating the physical mechanisms behind potentially useful effects with the goal of identifying suitable materials for novel types of devices, our research attempts to bridge the gap between theoretical physics, basic materials science, chemical physics and technologically important research.