Syllabus for Density Functional Theory (DFT) I

Täthetsfunktionalteori (DFT) I

Syllabus

  • 5 credits
  • Course code: 1FA584
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Physics A1N
  • Grading system: Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
  • Established: 2013-03-21
  • Established by:
  • Revised: 2018-08-30
  • Revised by: The Faculty Board of Science and Technology
  • Applies from: week 30, 2019
  • Entry requirements: 120 credits with quantum physics/quantum mechanics.
  • Responsible department: Department of Physics and Astronomy

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

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.

Reading list

Reading list

Applies from: week 30, 2019

  • Koch, Wolfram; Holthausen, Max C. A chemist's guide to density functional theory

    2. ed.: Weinheim: Wiley-VCH, cop. 2001

    Find in the library

    Mandatory