Quantum Materials Modelling

We are first-principles ab-inito density functional theory-based computational condensed matter and materials science group, working in the domain of "Quantum Materials" involving in the understanding and predicting how chemical, electronic, magnetic properties of emerging quantum materials affected by the interplay of various degrees of freedom such as electronic charge, spin, orbital and topology in addition to the crystal lattice. These in a nutshell quantum many-body problems, and we employ state-of-the-art quantum chemical density functional theory and beyond; and in certain cases we couple this with transition state theory. Within these frameworks, we are interested in transition metal oxides, strongly correlated systems, topological phases of matter, spintronics, and designing Graphene and other 2D materials for functionality. For more details please follow out research page.