Electronic structure calculations began in the early, 1930s with the proposal of an approximate solution for the movement of electrons by Dirac, Wigner and Seitz . The approximation suggested that each and individual electron of molecule/solid must be considered to be in motion in the self-consistent field (SCF). In the late 1930s, a few methods, for example, Hartree-Fock-Slater method, effective potential method, orthogonalized and augmented plane wave method was proposed and used for the electronic structure calculation till 1960s . The electronic structure calculations rapidly increased in the latter part of 1960s after the formulation of DFT based on the Hohenburg-Kohn theorem and Kohn-Sham approach . In the DFT, the electron density is considered as fundamental quantity for describing the interaction between electrons, which provides the ground state properties . In the Kohn-Sham DFT, the interacting electrons in a static external potential are switched towards the non-interacting electron with the implementation of an effective potential .