Syllabus for Density Functional Theory (DFT) II

Täthetsfunktionalteori (DFT) II


  • 5 credits
  • Course code: 1FA585
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Physics A1F
  • 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 Density Functional Theory (DFT) I.
  • Responsible department: Department of Physics and Astronomy

Learning outcomes

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

  • account for how a typical DFT program is constructed.
  • account for different methods/basis-­‐sets are used to solve the Kohn-­‐Sham equations in different materials/systems.
  • determine the different convergence properties of different basis-­sets.
  • be able to implement and use numerical quadrature in order to calculate the matrix elements of the exchange correlation potential and the exchange correlation energy.
  • program a DFT program in matlab to be used for self consistent computation of the charge density and total energy of some simple systems, using a suitable basis set.


Functionals, Numerical Quadrature, basis set superposition error, self-consistency, Hartree-Fock, Perdew-Burke-Ernzerhof-funktionalen (PBE), lokala täthetsapproximation (LDA), Fockian, Density matrix, Exchange-correlation energy/functional/matrix


Lectures and computer labs.


Hand in assignment in the form of a computer program.

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

Some titles may be available electronically through the University library.

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

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

    Find in the library


  • Szabo, Attila; Ostlund, Neil S. Modern quantum chemistry : introduction to advanced electronic structure theory

    1. ed., rev.: Mineola, N.Y.: Dover, 1996

    Find in the library