Royal Institute of Technology
School of Biotechnology
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Masters/PhD Course: Computational Chemistry BB2300
This course is intended in the first place to the students of the International Masters Programme in Scientific Computing who wish to learn about computational chemistry and the way it uses numerical analysis and numerical methods.
Computational chemistry has made in recent years big advances in understanding of chemical processes. The field has become very broad, with a variety of methods with varying level of generality, depending on the investigated systems and processes. The purpose of this course is two-fold. First, an overview of available computational methods: ranging from molecular dynamics to ab-initio methods. More attention will be devoted to the very popular Hartree-Fock (HF) approximation and widely used Kohn-Sham formulation of density functional theory. Even semi-empirical methods will be covered as a special case of HF. Second part of the course will give a working knowledge of mathematical and computational methods used in HF and Kohn-Sham programs. This includes representing the wave function representing the molecule with help of assumptions about the form of the solution and a basis set, efficient ways of computing resulting matrix elements, and solving relevant equations. This theoretical part is illustrated with examples based on simple systems.
After a successful course completion, the student will be able to:
The course is given in English. Reports can be written in English and Swedish.
A set of 4-5 assignments is handed out during the course. The assignments involve solving an analytical or numerical problem and writing a short report (most often 1-2 pages; final report up to 5 pages).
The first item listed below is the primary one (F. Jensen). Other items serve only complementary purpose: