Projects

Kinetic energy density for open-shell systems

In this project, we have investigated the efficacy of an ad-hoc recipe to compute the kinetic energy densities for open-shell atoms by extending the methodology used for closed-shell systems.

Fragment based method for van der Waals Corrections over DFT

In this project, we have developed a simple yet effectivemethod to describe intermolecular van der Waals interactions based on an amalgamation of Drude oscillator with the fragmentation of molecular systems. The resulting interaction energies have been used as corrections over low-cost DFT functional PBE.