Entry requirements

120 credits in science/engineering. Participation in Introduction to Materials Science and Chemical Binding in Molecules and Materials. 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 fundamental background of Density Functional Theory (DFT)
• use the Hohenberg-Kohn theorems in different applications
• use the Kohn-Sham equation to calculate the properties of realistic materals
• use Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) as electron exchange and correlation and analyse the consequences
• identify where DFT generally performs well and where the theory fails in predicting properties of bulk materials or molecules such as underestimation of band gaps in semiconductors

Content

Hohenberg-Kohn's theorem, Kohn-Sham equations, exchange and correlation functionals, adiabatic connection, "exchange correlation hole", exchange interaction, self-interaction, Janak's theorem, "transition state theory", methods for treating strongly correlated systems (Hubbard correction (DFT + U) , dynamic mean field theory (DMFT)), bandgap in semiconductors (hybrid functionals, GW), time-dependent density functional theory, density functional theory applications.

Instruction

Lectures. Supervision of project work.

Assessment

Project with written report and oral presentation.

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.