About the Molecules to Materials Group

Our research interest encompasses a broad spectrum of condensed matter phenomena including excitation characteristics, low temperature thermodynamics and dynamical behavior of a range of quantum systems. Including the relevant orbital, spin, charge and molecular/lattice degrees of freedom, we try to understand the microscopic structure-property relationship for a wide spectrum of applications in transport, optical, magnetic, electrical and mechanical behavior. We use a variety of quantum mechanical methods ranging from empirical to semi-empirical, mean field methods and perturbative to non-perturbative formalisms. The systems of interest include molecules, clusters, solids, polymers and biomaterials in their isolated forms or their variants in experimental conditions. Our state-of-the-art numerical methodology involves developing effective theories based on appropriate recognition of relevant states that are responsible for the particular application. With a few to a very large number of states, the effective theory considers quantum-many body interactions in the most appropriate manner through random-phase approximation, configuration interactions with one or a few reference states, zero-T many-body perturbation theory to very high orders, finite temperature methods with statistical averaging, and non-perturbative renormalization group based on density matrix formalisms. Apart from numerical tools, we also develop analytical tools in certain limits for a host of quantum many-body models like the Heisenberg and Hubbard Hamiltonians, etc. Above all, in our work, chemistry and physics meet each other to provide a better insight into, and a clearer understanding of, the whole system.


JNCASR Theoretical Sciences Unit

Last updated: 2nd Feb 2014