Conventional methods implement Density Functional Theory (DFT) simulations on classical processors which is time consuming. The disclosure relates to method and system for implementing DFT on quantum processors. Initially, atomic coordinates of each atom of a chemical compound whose properties are to be extracted is received. Electron integrals, a core Hamiltonian, and a collocation matrix are computed from the atomic coordinates. The core Hamiltonian is diagonalized to obtain a density matrix of the chemical compound which is further updated iteratively until a convergence criteria is satisfied. At each iteration, a direct matrix is computed from which correlation exchange matrix is obtained using one or more DFT protocols. Further, the direct and correlation exchange matrix are added to get a Fock matrix which is diagonalized to obtain updated density matrix. Once the convergence criteria is satisfied, a final density matrix is obtained which is used to extract the properties.