Entry requirements

120 credits including 60 credits in Chemistry or Physics. Chemical Bonding and Computational Chemistry, 10 credits, or equivalent. Proficiency in English equivalent to the Swedish upper secondary course English 6.

Learning outcomes

On completion of the course, the student should be able to:

• Account for the central aspects of the theory of the Hartree-Fock method (restricted and unrestricted), open-shell species, Slater determinants and electron configurations, static and dynamic electron correlation, different post-HF electron correlation methods such as CI, CC, CASSCF and MPx density functional theory (DFT) methods, and the pros and cons of the various methods.
• Account for the central aspects - in terms of models, methods and machinery - of electronic structure calculations for condensed-matter systems with an emphasis on periodic solids, surfaces and interfaces. Here periodic DFT methods will be in focus, but also methods for non-periodic systems shall be accounted for (with lesser emphasis), as well as pros and cons of the various methods.
• Use some of these models and methods in practical quantum-chemical calculations, make adequate interpretations of the results, and understand research articles in computational quantum chemistry at an introductory leve.
• Account for some of the basic principles for alternative methods of describing large chemical systems, such as QM/MM, which can be used for bith molecules and materials.

Content

Hartree-Fock-theory, DFT-theory, open-shell systems, Slater determinants, CI, MPx, static and dynamic electron correlation, basic sets, ECPic, plane waves, quantum chemical methods to describe long-range effects in condensed-matter systems, periodic calculations for solid state and their surfaces (from a chemical perspective), some hybrid methods such as QM/MM, potential energy surfaces, electronic properties

Instruction

Lectures, two computer lab sessions (1.5 days each) with written lab reports training in reading and understanding a research article in the field of the course and communication its essence to the class..

Assessment

A written examinations is organised at the end and/or under the time of the course corresponding to 3 credits. Laboratory sessions and the research literature assignments correspond to 2 credits. For a pass mark, all parts have to be passed. The final grade is weighted from the results of the written exam and the lab work and the literature assignment.

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.

Other directives

The course can not be counted in the degree together with course 1KB257.