165.163 Introduction to Atomistic Calculations
This course is in all assigned curricula part of the STEOP.
This course is in at least 1 assigned curriculum part of the STEOP.

2022W, VU, 2.0h, 3.0EC


  • Semester hours: 2.0
  • Credits: 3.0
  • Type: VU Lecture and Exercise
  • Format: Presence

Learning outcomes

After successful completion of the course, students are able to:

  • describe the dynamics of an atomistic system in the context of classical and quantum mechanics
  • develop software-based solutions for simple atomistic problems
  • design calculations that span several levels in the description of matter
  • discuss with chemists about the design and implementation of theoretical chemistry software
  • take part productively in more advanced courses

Subject of course

  • Quantum and classical description of atomistic systems
  • The Hartree-Fock method
  • Density functional theory
  • Monte Carlo methods in theoretical chemistry
  • Molecular dynamics
  • Connection between atomistic simulations and thermodynamics
  • Scale-bridging simulation
  • Review of open-source software for atomistic simulations

Teaching methods

The guiding thread of each unit in the course will be the solution of a particular class of problems by means of atomistic calculations. The required theoretical knowledge will be succintly presented. Possible implementations and example applications will be emphasized instead.

A video with a full presentation of the contents of a unit will be uploaded to TUWEL every Monday, with an exercise attached. At the end of the week there will be an in-person session to review the most important parts of those contents interactively and to answer questions about the exercise. The  the students will be asked to hand in their solutions to the exercise by the start of the next week.

Mode of examination




Course dates

Fri10:00 - 11:3014.10.2022 - 20.01.2023 Seminar room BA 01 56ALecture
Introduction to Atomistic Calculations - Single appointments
Fri14.10.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri21.10.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri28.10.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri04.11.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri11.11.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri18.11.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri25.11.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri02.12.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri09.12.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri16.12.202210:00 - 11:30 Seminar room BA 01 56ALecture
Fri13.01.202310:00 - 11:30 Seminar room BA 01 56ALecture
Fri20.01.202310:00 - 11:30 Seminar room BA 01 56ALecture

Examination modalities

To complete the course successfully, the students must pass an oral exam. The progress of students will be monitored by means of homework.

Course registration

Begin End Deregistration end
31.07.2022 17:00 29.11.2022 10:00 29.11.2022 10:00


Study CodeObligationSemesterPrecon.Info
066 646 Computational Science and Engineering Not specified


No lecture notes are available.

Previous knowledge

Linear algebra, linear differential operators, series and integrals, foundations of chemistry