Computational Material Science

Dr. Varadharajan Srinivasan works on first-principles modelling of materials. His group develops and applies density-functional theory based atomistic simulations to gain fundamental insight into properties of functional materials as well as to design novel materials in silico from scratch. The current focus areas in the group include ab initio design of multi-ferroic materials; modelling heterogenous catalysis for water splitting and methane conversion; simulating photo-induced phenomena in nano-scale systems; and modelling phenomena in materials at high pressures. The length scale and complexity of the systems studied warrants the use of high-performance computing systems and efficient algorithms to execute the computations. Hence, the group is also involved in developing new simulation methods as well as improving the functionality and efficiency of existing electronic structure codes.

Dr. Snigdha Thakur broadly works on biophysics and soft-condensed matter physics. In the theoretical studies to understand various physical and biological phenomena, her research group uses variety of tools from physics including equilibrium and non-equilibrium statistical mechanics, polymer physics and soft-matter theory. Her specific areas of interest include active filaments, polymer looping, rigid active particles in viscoelastic medium, chemo-mechanically propelled vesicles, nanomotors in active medium, coarse-grained simulation of living polymers and self-propulsion in a binary mixture.

Dr. Nirmal Ganguli is a theoretical and computational condensed matter physicist. He is primarily interested in the magnetic properties and the implications of spin-orbit interaction at heterostructure interfaces. Complex oxide materials and two-dimensional materials are some of his testbeds. His work, based on density functional theory, tight-binding analysis, and quantum Monte Carlo methods, can predict potential materials and heterojunctions for spintronics technology. His group is also trying to develop machine learning techniques for materials science.

Dr. Sunil Pratap Singh's main research interests lie in the area of soft condensed matter physics. The specific topics of research include dynamics of macromolecules in confined medium, rheology of complex fluids, collective dynamics of active polymers and colloids in a viscoelastic medium.