Calculation Methods: Monte Carlo Simulations and Ab Initio Calculations

In this chapter, I have given the description of Monte Carlo simulations and Ising model. The Metropolis algorithm has been detailed. The Ab-initio calculations have been given. The several approximations such as: Born–Oppenheimer Approximation, Hartree Approximation, Hartree–Fock Approximation, density functional theory, theorems of Hohenberg and Kohn, Formulation of Kohn–Sham, locale density of approximation and generalized gradient approximation were detailed in this chapter to solve the Schrodinger equation for N particles.