Course syllabus

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Course-PM

TIF320 / FYM320 TIF320 / FYM320 Computational materials and molecular physics lp3 VT26 (7.5 hp)

The course is offered by the Department of Physics

Contact details

Lecturers

Teaching assistants

Course evaluators

Course purpose

The course aims to outline modern computational methods and schemes and 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 modular programming in the context of doing science.

Schedule

TimeEdit

Course literature

Lecture notes will be made available.

Recommended additional material

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

Course design

Course organization

  • Lectures with computer demonstrations: background and theory, discussion problems, and 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:
  • Try to establish a practice where you log your work on the projects. You may find such a logbook very handy later in your work, especially when you don't 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 programming in Python. The main module will be the Atomic Simulation Environment (Links to an external site.) (ASE) module. There is also an ASE webpage for a more user-friendly overview, see link (Links to an external site.). 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 (Links to an external site.) code. There is also a GPAW webpage for a more user-friendly overview, see link (Links to an external site.). You are encouraged to use these references throughout the course, and you're also encouraged to discuss with the teaching assistants.

 

Changes made since the last occasion

A new set of assignments has been constructed, and the assessment has been revised.   

Learning objectives and syllabus

Learning objectives:

- 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.

https://www.chalmers.se/en/education/your-studies/find-course-and-programme-syllabi/course-syllabus/TIF320 / FYM320/?acYear=2025/2026

If the course is a joint course (Chalmers and Göteborgs Universitet) you should link to both syllabus (Chalmers and Göteborgs Universitet).

Examination form

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

Deadline for each assignment (hand-in via Canvas)
  • Assignment 0 (worth 0p but is compulsory). Deadline 23/1 (Friday). 
  • Assignment 1 (worth 20p): Deadline 13/2 (Friday)
  • Assignment 2 (worth 30p): Deadline 13/2 (Friday)
  • Assignment 3 (worth 20p): Deadline 14/3 (Friday)
  • Assignment 4 (worth 20p): Deadline 14/3 (Friday)

Note 1: A minimum point (5p) is required on each assignment to pass the course.

Note 2: For assignments 1-4, students may work in pairs; only one report needs to be submitted via Canvas, even if two students work together.

Note 3: The report should not be extensive. It is enough to answer the questions one by one; however, the answers and figures need to be presented in their context.

Note 4: Late submissions will be graded; however, a maximum of 50% of the total available points can be awarded, provided the submission is made by the end of Study Period 3.

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

The final grade is determined according to the following:

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

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

Course summary:

Course Summary
Date Details Due