Electronic Structure Methods (ESM | SPA7008U)

Year: 4 | Semester: B | Level: 7 | Credits: 15

Course organiser: Dr Alston Misquitta | Course deputy: Dr Andrei Sapelkin

Synopsis:

Electronic structure methods - that is, computational algorithms to solve the Schrodinger equation - play a very important role in physics, chemistry and materials science. These methods are increasingly treated on a equal footing with experiment in a number of areas of research, a sign of their growing predictive power and increasing ease of use. This course will cover the fundamental theoretical ideas behind these methods. Topics will include Hartree-Fock, correlated methods like Moller-Plesset perturbation theory, configuration interaction, coupled-cluster as well as density-functional theory. The theoretical ideas will be complemented with a hands-on computational laboratory using state-of-the-art programs with the aim of providing our students with a basic understanding of the technical implementations and strengths and shortcomings of these methods.

Aims:

We increasingly rely on electronic structure methods to understand experimental data, improve force-fields for use in more accurate and predictive simulations and to achieve an understanding of processes not accessible to experiment. But which of the many available methods do we choose? How do we assess them? What are their strengths and weaknesses? This module aims to answer some of these and other questions: 1) To provide a detailed and understanding of modern electronic structure methods. 2) To give our students the experience of using them to solve various problems through the computational laboratory. 3) To achieve a high level of understanding of the strengths and weaknesses, both in the class (theory) and in the lab. 4) To develop a competence with using modern and widely used programs.

Outcomes:

Develop a deep understanding of the variational principle, Hartree-Fock theory and the concept of basis sets. Understand the theoretical and numerical underpinnings of important post Hartree-Fock methods like Moller-Plesset perturbation theory, Configuration Interaction, coupled-cluster and density functional theory. Appreciate how forces, molecular properties, minimization techniques are implemented in some of these methods.

Recommended books:

1) Modern Quantum Chemistry by Szabo and Ostlund. 
2) Molecular Electronic Structure Theory by Helgaker, Jorgensen and Olsen.  (advanced text)
3) Electronic Structure by Martin. (Aimed at physcists.) 
4) A Chemist's Guide to Density Functional Theory by Koch and Holthausen