The problems addressed in 'computational chemistry and material science' are the fundamental problems of atomic and molecular systems. Computational chemistry and material science is a generic phrase which covers a wide range of computational methods, approximations and procedures to calculate structure, reactivity, and many other properties of atomic and molecular systems. These methods apply to atoms, small molecules, macromolecules and polymers and solids. These lectures will provide a discussion of the necessary equations, the common algorithms to implement these equations and the approximations of each scheme.
ab initio methods are based on Solving Schrodinger's equation for the distribution of electric charge in an atomic or molecular system. This presentation includes: