Methods:Quantum Mechanics




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:

  1. The Hartree-Fock approximation.
  2. Post Hartree-Fock schemes to improve the accuracy of the calculation of the distribution of electric charge.
  3. A discussion of basis sets
  4. An introduction to semi-empirical methods is presented. The semi-empirical method contains additional approximations to reduce the complexity of the full ab initio calculation.
  5. An overview of Density Functional Theory (DFT) is presented. In DFT, the fundamental quantity is the electron density, not the wave function.
  6. A presention of schemes to optimize molecular geometries.
  7. The relativistic quantum method, Dirac-Fock, which combines Special Relativity and quantum mechanics to improve accuracy of small molecule calculations.

References