Observable properties of materials are determined by physical phenomena at various length scales. At the quantum scale, the interaction between nuclei and electrons determines the chemical bonds, which in turn lead to, for instance, a specific crystal structure, compressibility or color of the material. At the microscopic scale, the material properties are determined by the collective behavior of lattice defects such as vacancies, dislocations or grain boundaries. Mathematical equations to describe these phenomena are known for a long time. These can be first principles expressions (quantum scale), phenomenological or thermodynamic expressions at the micro scale. Thanks to efficient algorithms and ever faster computers, those equations can be effectively solved for an increasing number of situations. In this way, observable properties of materials can be explained and/or predicted by simulations, prior to doing experiments. By hands-on computer exercises, you will learn in this course how to compute various properties of crystalline solids at the atomic length scale. These calculations allow not only to understand the properties of crystals, but also pave to way to designing crystals with desired properties.
About the course
Content
Following a global discussion of the typical aspects of simulations at the quantum scale vs. simulations at the microscale, you will be introduced to the workhorse method for quantum simulations: density functional theory (DFT). This includes right from the start hands-on work with a DFT code. The code is free and open source, which guarantees that you can keep using it later in your education, research or job. We’ll focus first on predicting structural properties of crystalline materials, and continue with electronic, magnetic and other properties of crystals.
Learning outcomes
- Being able to explain the concepts behind density-functional theory and the major simulation strategies at the micro scale.
- Using a general-purpose density-functional theory code to calculate basic properties of a given solid.
- Being able to understand and to critically evaluate research literature in which the simulation methods used in this course are applied.
- Evaluating the precision and accuracy of different simulation methods for a given solid and given property.
- Formulating a sound simulation strategy to address a materials problem.
Teaching methods
Lecture, Independent work
Extra information on the teaching methods:
- This course is mainly offered via flipped classroom : every week, you watch at home a set of videos on the topic, you submit a report with your answers to the questions/tasks related to these videos, and in the weekly feedback webinar we discuss the problems you might have encountered while doing so. It is your choice whether you attend this feedback session via a livestream, or whether you watch a recorded version later.
- All course materials are permanently available at www.compmatphys.org (open access)
- 'do it yourself' is important in this course: you learn step by step how to use a DFT code to predict materials properties. You can run this codes on your own laptop.
- You get the chance to work in a team of 3-4 students during the entire semester on a project, applying the methods you learn during the course.
- This course is accessible as an open online course for anyone, worldwide. Whenever possible, we try to establish interactions between students in Ghent and volunteering participants on other continents.
Assessment
Assessment moments: end-of-term and continuous assessment
Examination methods in case of end-of-term assessment during the first examination period: Skills test, Oral assessment, Written assessment
Examination methods in case of end-of-term assessment during the resit examination period: Skills test, Oral assessment, Written assessment
Examination methods in case of continuous assessment: Skills test, Participation, Peer and/or self assessment, Assignment
Possibilities of retake in case of continuous assessment: examination during the second examination period is possible in modified form
Extra information on the examination methods:
- You submit weekly a report with your answers to the questions/tasks of that week. Your effort in doing so will be evaluated, not the correctness of your answers.
- You can opt for an "assessment via a project" . This means you will work throughout the course on a project: studying a materials problem by computational methods. Near the end of the semester, each team will submit a written report in the form of a paper for an (imaginary) scientific journal, and an oral report in the form of a 5-minute video. If you take this evaluation method, you have a higher work load throughout the term, yet a lighter examination period.
- Alternatively, you can opt for an "assessment via an exam". The exam will be a combination of written and oral questions, combined with a (short) task that has to be performed on the computer. This exam is open book and open internet. If you take this evaluation method, then the work load throughout the term is lower, yet you have an additional exam during the examination period.
Calculation of the examination mark:
- weekly report: 20% (per non-submitted report, 5% is subtracted - with a floor of 0%)
- if one choses the option 'project': 80% (based on an oral one-on-one discussion, on the written report and on the video report, and this as well by the lecturer as via peer evaluation among teams and within each team -- not every team member will necessarily have the same result)
- if one choses the option 'exam': 80%
Lecturer
Prof. Stefaan Cottenier: lecturer-in-charge
Course dates
This course takes place in the first semester of academic year 2025-2026:
- Educational activities: September 22 to December 12, 2025
- Catch-up activities: December 15 to December 20, 2025
- Christmas recess: December 22, 2025 to January 2, 2026
- Examination period: January 5 to January 31, 2026
- Resit examination period: August 17 to September 12, 2026
More specific information for this course will follow.
How to apply?
Entry requirements: basics of condensed matter physics and/or materials science, basics of quantum physics, basics of numerical methods
Before application: Please check with your home faculty / study programme if the course can be integrated in your curriculum in order to ensure recognition of the ECTS credits obtained
Students from ENLIGHT partner universities are eligible to participate. Students will be selected at each of these universities separately. Students interested in the course need to apply via their home university. The home university will select the students, inform the students as soon as possible, and then send these names to the host institution.
Please select your home university below and inform your ENLIGHT coordinator about your interest to participate in the course. Please include information on whether you have clarified recognition with your home faculty.
- University of the Basque Country:
This email address is being protected from spambots. You need JavaScript enabled to view it. - University of Bern:
This email address is being protected from spambots. You need JavaScript enabled to view it. - University of Bordeaux:
This email address is being protected from spambots. You need JavaScript enabled to view it. - Comenius University Bratislava:
This email address is being protected from spambots. You need JavaScript enabled to view it. - University of Galway:
This email address is being protected from spambots. You need JavaScript enabled to view it. - Ghent University:
This email address is being protected from spambots. You need JavaScript enabled to view it. - University of Groningen:
This email address is being protected from spambots. You need JavaScript enabled to view it. - University of Göttingen:
This email address is being protected from spambots. You need JavaScript enabled to view it. - University of Tartu:
This email address is being protected from spambots. You need JavaScript enabled to view it. - Uppsala University:
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Contact
For information regarding the procedure to take part in this course:
For information regarding the course content: