TFFY72	Quantum chemistry, ECTS-points /KVANTKEMI/ Advancement level: D
	Aim: To make the students familiar to molecules as many-particle systems that have to be described by quantum mechanics. Although an analytical solution of the Schroedinger equation is almost never possible to obtain one can obtain a good description of the electronic structure of molecules by numerical calculations. The exact, correlated, motion of the electrons is, however, so complicated that advanced methods are required in order to obtain an accurate description. An extra complication is the fact that chemical properties are determined by small details in the valence region of the atoms which makes a high accuracy necessary. Course organization: A number of well established methods and models will be described in detail, together with exercises and examples. Course content: The many-electron wave function. Slater determinants. The Born-Oppenheimer approximation. Hartree-Fock theory. Introduction to electron correlation. Configuration interaction. The MCSCF method. Pair and coupled pair theories. The coupled cluster method. Many-body perturbation theory. Green's function techniques. Density functional theory. The Kohn-Sham equations. Course literature: Modern Quantum Chemistry: Introduction to advanced electronic structure theory, by A. Szabo and N.S. Ostlund, (Dover).
TEN1	Written examination concerning theory and problem solving.

Course language is Swedish.