Density Functional Theory (DFT) I
5 credits
Syllabus, Master's level, 1FA584
A revised version of the syllabus is available.
- Code
- 1FA584
- Education cycle
- Second cycle
- Main field(s) of study and in-depth level
- Physics A1N
- Grading system
- Pass with distinction (5), Pass with credit (4), Pass (3), Fail (U)
- Finalised by
- The Faculty Board of Science and Technology, 21 March 2013
- Responsible department
- Department of Physics and Astronomy
Entry requirements
120 credits with quantum physics/quantum mechanics.
Learning outcomes
On completion of the course, the student should be able to
- account for the fundamental background of Density Functional Theory (DFT).
- explain how electron correlation is defined and how it is approximated within DFT and compare these approximations to other correlated methods.
- explain the Hohenberg-Kohn theorems and their application.
- account for the Kohn-Sham equations and density functionals, such as Slater’s X-alpha and the Local Density Approximation (LDA).
- illustrate the difference between more modern functionals such as the PBE and B3LYP functionals and earlier functionals, such as the LDA functional.
- identify the areas within computational physics where DFT generally performs well and also areas where the theory fails in predicting properties of bulk materials or molecules.
- to be able to determine, from a physical context, weather or not the properties of a certain material can be studied by means of DFT or any other correlated method, and if so, select the method which is the more suitable.
Content
Electron correlation, the Perdew-Burke-Ernzerhof functional (PBE), local density approximation (LDA), hybrid functionals (such as B3LYP), Kohn-Sham equations, Hohenberg-Kohn's Theorem, adiabatic connection, exchange correlation hole, exchange interaction, self interaction, functional derivative, Janak's theorem, transition state theory, finite temperature (Mermin) functionals, N-representability and V-representability.
Instruction
Lectures
Assessment
Written exam.