About Us

Description

• Modern electronic structure theory of molecules, solids, materials, bio-molecules, etc., heavily depends on the astounding success of Density Functional Theory (DFT). It has played a pivotal and unique role for nearly five decades, making remarkable impact towards our understanding of increasingly larger and complex systems. It is no more an overstatement that DFT has earned the status of an indispensable, valuable tool as its presence is being felt in an overwhelmingly large array of research areas in physics, chemistry, biology. The main focus of our group lies in some of the exciting, challenging theoretical and computational developments for structure, dynamics and reaction mechanism in many-electron systems within the broad domain of DFT.

• Ever since the study of H atom inside an impenetrable spherical enclosure, confinement of quantum systems has witnessed many burgeoning activity in the past few decades. In such extremely small spatial dimensions, many fascinating phenomena occur in a confined system, relative to the respective free system. Their importance has been realized in various potential applications in physics and chemistry, such as quantum wells, quantum wires, quantum dots, quantum computers, etc. Our group is engaged in the development of various theoretical methodologies for confinement studies in many-electron systems.

• Information-based uncertainty measures are generally understood to be superior measures of uncertainty to the traditional unsertainty relation. These measures such as Shannon entropy, Fisher information, Onicescu energy, Renyi entropy, etc., can help us in understanding atom/molecules in free as well as in confined environments. Our aim is to design appropriate methodologies to estimate these quantities in both position and momentum spaces, which can throw important light on the behavior of such systems. .