Materials Modelling

5 credits

Syllabus, Master's level, 1KB266

A revised version of the syllabus is available.
Education cycle
Second cycle
Main field(s) of study and in-depth level
Chemistry A1N, Materials Science A1N, Physics A1N, Technology A1N
Grading system
Pass with distinction, Pass with credit, Pass, Fail
Finalised by
The Faculty Board of Science and Technology, 30 August 2018
Responsible department
Department of Chemistry - Ångström

Entry requirements

Solid State Physics I, 5 credits, or Solid State Chemistry, 5 credits, and Quantum Mechanics and Chemical Bonding I, 5 credits. 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:

  • identify and explain the most important similarities and differences between theoretical calculation methods such as HF (Hartree-Fock), DFT (Density Functional Theory) and semiempirical approaches.
  • discuss and judge the applicability of the different theoretical calculation methods to solve specific problems within materials science.
  • Interpret population analysis and from this be able to control and predict properties of materials.
  • describe different forms of cooperative magnetism.


Amorphous and crystalline materials, orbitals and electronic, different theoretical calculation methods. Brillouin zones and DOS curves.Population analysis (PDOS, COOP). Fermi-Dirac distribution and the relation to DOS and population. Band dispersion and crystal anisotrophy. Paramagnetism and spin ordering. Effects of spin polarisation and tuning of electron concentration (rigid band formalism).


Lectures, seminars, and laboratory work.


Written examination at the end of the course (3 HE credits), seminar participation and passed laboratory course (2 HE credits).

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.

No reading list found.