Density Functional Theory (DFT)

Density Functional Theory (DFT) is a computational software based quantum mechanical modelling method used in different domains of science and engineering. It has contributed immensely in the field of physics, chemistry, and materials science in order to study the electronic structure of many-body systems, such as atoms, molecules, and condensed phases. The features of a many-electron system can be determined using functionals, or functions of other functions, according to this theory. These are the functionals of the spatially dependent electron density in DFT. In condensed-matter physics, computational physics, and computational chemistry, DFT is one of the most common and adaptable approaches.

We are presently carrying out theoretical modelling and simulations of several materials which are potential electrocatalysts and photocatalyst using the DFT. We are also trying to develop several other potential materials for the said purpose. The theoretical predictions are then used to practically design our further research work.