The student should be able to:
- use a quantum chemistry program package to perform Hartree-Fock (HF) calculations
- use a quantum chemistry program package to perform Density-Functional-Theory (DFT) calculations
- understand the concepts and derivation of HF theory
- understand the concepts and derivation of DFT
- assess the validity of quantum chemical predictions based on HF and DFT calculations
Computational chemistry is widely used as a tool in chemistry and molecular sciences. Quantum Chemistry (this course) and Molecular Modelling (NWI-MOL SM297) are sub branches of computational chemistry. Quantum chemistry is based on finding approximate solutions of the electronic Schrödinger equation whereas molecular modeling relies on force-fields and classical mechanics.
Half the course concerns Hartree-Fock theory. This approximate method has many limitations, but it is the starting point of nearly all wave function based methods. In the lectures a derivation will be given. In the computer course the student will learn the practical aspects of performing quantum chemistry calculations.
In the second half of the course an introduction will be given to Density Functional Theory and its applications. A wide variety of DFT based methods exist and these methods are used in a wide variety of chemical problems. The theory will be addressed in the lectures and the applications in the computer course.