Course syllabus


TIF320/FYM320 Computational materials and molecular physics lp3 VT20 (7.5 hp)

Course is offered by the department of Physics

Contact details


Teaching assistants

Course purpose

The aim of the course is to outline modern computational methods and schemes providing challenges for the future and to develop practical experience in carrying out high performance computing. The course introduces numerical methods and new areas of physics that can be studied with these methods. It gives examples of how physics can be applied in a much broader context than usually discussed in the traditional physics undergraduate curriculum and it teaches structured programming in the context of doing science.



Course literature

Lecture notes will be made available.

Recommended additional material

J.M.Thijssen, "Computational Physics", (2nd edition, Cambridge University Press, 2007)

Willliam H. Press et al., "Numerical Recipes; The Art of Scientific Computing", (3rd edition, Cambridge University Press, 2007)

Course design

See the detailed Weekly schedule.

Course organization

  • Lectures with computer demonstrations: background and theory, discussion problems, computer demonstrations.
  • Supervised computational exercises: group work on projects in the computer lab with supervision.
  • Project-based learning through work on computational assignments with written reports.
General recommendations:
  • See detailed Getting started instructions.
  • Try to establish a practice where you log your work with the projects. You may find such a log book very handy at later stages in your work, especially when you don't properly remember what a previous test version of your program did. Here you could also record the time spent on solving the exercise, various algorithms you may have tested, or questions that you would like to discuss further with your lab partner or the supervisor.
  • We will use the Python programming language and in particular modular programing in Python. The main module will be the Atomic Simulation Environment (ASE) module. There is also a ASE web-page for a more user-friendly overview, see link. You are encouraged to use these references throughout the course, and you're also encouraged to discuss with the teaching assistants.
  • The electronic structure will be calculated with the GPAW code. There is also a GPAW web-page for a more user-friendly overview, see link. You are encouraged to use these references throughout the course, and you're also encouraged to discuss with the teaching assistants.
  • All files that are associated with this course are available via a public repository on GitLab that you are welcome to clone.

Changes made since the last occasion

An updated set up assignments and one additional assignment. More focus on Ab initio molecular dynamics as compared to previous year. 

Learning objectives and syllabus

Comprehend and analyze different electronic structure methods, such as Hartree-Fock and Density Functional Theory

Comprehend and apply MD simulation and Monte-Carlo technique to investigate material properties with the help of computers

Use the objected-oriented scripting language Python to solve numerical problems and to steer and organize large scale computing tasks and to provide simple visualization

Write technical reports where computational results are presented and explained - Communicate results and conclusions in a clear way.

Link to the syllabus on Studieportalen. Study plan (Chalmers) Study plan (GU)

Examination form

The final grade is based on the performance on five different assignments and one oral presentation.

Deadline for each assignment (hand-in via Canvas)
  • Assignment 1 (worth 20p) : 1st hand-in 31/1 (Friday), return 5/2 (Wednesday), 2nd hand-in 11/2 (Tuesday).
  • Assignment 2 (worth 20p): 1st hand-in 7/2 (Friday), return 12/2 (Wednesday), 2nd hand-in 18/2 (Tuesday).
  • Assignment 3 (worth 15p): 1st hand-in 21/2 (Friday), return 26/2 (Wednesday), 2nd hand-in 3/3 (Tuesday).
  • Assignment 4 (worth 15p): 1st hand-in 28/2 (Friday), return 4/3 (Wednesday), 2nd hand-in 10/3 (Tuesday).
  • Assignment 5 (worth 20p): 1st hand-in 6/3 (Friday), return 11/3 (Wednesday), 2nd hand-in 17/3 (Tuesday).

Note1: For the assignments it is allowed to work in pairs, i.e. only one report needs to be handed (via Canvas and also as a printed version  in the mailbox outside Origo, floor 7, in the north-west corner) in even if two students work together. 

Note 2: The report should not be extensive. It is enough to answer the questions one by one.

Note3: Late hand-ins will not be corrected, and thus will not contribute to the overall grade.

Note4: The annotated version of your report should be attached when you hand in the second time

The grading is based on a 100-point scale. The assignments are worth different amounts (see above) and the oral presentation is worth 10p

The final grade is determined according to:

Chalmers: 40p-59p =grade 3; 60p-79p = grade 4; 80p-100p = grade 5.

GU: 50p-74p =G; 75p-100p = VG

Course summary:

Date Details Due