Course syllabus

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TIF320 / FYM320 TIF320 / FYM320 Computational materials and molecular physics lp3 VT22 (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

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:
  • Try to establish a practice where you log your work with the projects. You may find such a logbook 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 programming in Python. The main module will be the Atomic Simulation Environment (Links to an external site.) (ASE) module. There is also an ASE web-page 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 web-page 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.
  • 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

There is a required minimum point (5p) on each assignment to pass the course.

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. Study plan  (Links to an external site.) (Chalmers) Study plan (Links to an external site.) (GU)

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 1 (worth 20p) : 1st hand-in 28/1 (Friday), return 4/2 (Friday), 2nd hand-in 11/2 (Friday).
  • Assignment 2 (worth 20p): 1st hand-in 4/2 (Friday), return 11/2 (Friday), 2nd hand-in 18/2 (Friday).
  • Assignment 3 (worth 15p): 1st hand-in 11/2 (Friday), return 18/2 (Friday), 2nd hand-in 25/2 (Friday).
  • Assignment 4 (worth 15p): 1st hand-in 18/2 (Friday), return 25/2 (Friday), 2nd hand-in 4/3 (Friday).
  • Assignment 5 (worth 20p): 1st hand-in 25/2 (Friday), return 4/3 (Friday), 2nd hand-in 11/3 (Friday).

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

Note 2: For the assignments, it is allowed to work in pairs, i.e. only one report needs to be handed in via Canvas even if two students work together.

Note 3: You need to join one of the Canvas groups for each assignment to hand in the report. If you work in pairs, join the same group.

Note 4: 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 5: Late hand-ins will not be corrected, and thus will not contribute to the overall grade.

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