Orbital-free DFT and electron dynamics

We are interested in developing novel quantum mechanical techniques to broadly investigate the electron dynamics during chemical reactions. In that pursuit, we will consider the real-time evolution of orbital-free densiy functional theory (OFDFT). This project has multi-faceted goals and will be the centerpiece of our research work in coming years. While we will spend maximum amount of resources to develop the analytical formalism, we will also simultaneously develop numerical methodologies to actually implement it.

Model hamiltonian-based theories of van der Waals interactions

Most of our life processes depend on the noncovalent interactions between several molecules. From proteins to nucleic acids, literally we are driven by mechanisms whose nuts and bolts are noncovalent interactions. We have particular interests to develop and consequently apply to use these models for multi-scale modelling to explain and predict the fate of noncovalent interactions in macromolecules and materials. We employ both analytical as well as numerical methods to achieve this goal.