Course detail

Ab initio Calculations in Material Sciences

FSI-9AIVAcad. year: 2020/2021

In recent decades, electronic-structure calculations of solid-state materials have become a standard tool in materials science and engineering. The ab initio methods provide a unique insight into materials behaviour at the atomic scale. This length-scale is still rather challenging for a majority of experimental characterization techniques (even those with the highest resolution). The reliability of first-principles methods as well as their applicability of to a wide range of materials made them an excellent theoretical complement to numerous experimental research tools. A prominent example is phenomena related to magnetic and spectroscopic properties of materials. The electronic structure and related characteristics determine a response of materials to not only external fields but also many other characterization probes (light, X-ray, gamma, electrons, …). As a practical complement to theoretical aspects, the course will also provide a hands-on experience with performing the quantum-mechanical calculations using suitable software tools. The students will synergically combine both theoretical and practical knowledge when working on individual projects related to specific materials-science problem.

Learning outcomes of the course unit

The students will gain a thorough insight into advanced electronic-structure (so-called ab initio) methods, which are used to compute magnetic and spectroscopic properties of materials. As a practical complement to the theoretical part of the course, students will obtain hands-on experience with electronic structure calculations employing suitable software tools.


Students are expected to have a deeper knowledge (or at least interest) in physics, mathematics and quantum-mechanical description of solids. Coding skills (Linux, Python) are advantageous.


Not applicable.

Recommended optional programme components

Not applicable.

Recommended or required reading

A. MODINOS, Quantum Theory of Matter, J. Wiley. 1996 (EN)
Ch. KITTEL: Introduction to Solid State Physics (8th ed.). J. Wiley, 2005 (EN)

Planned learning activities and teaching methods

The students will gain a deeper insight into advanced modelling methods related to magnetic and spectroscopic properties of materials. Theoretical lessons will be complemented by hands-on practical part related to electronic-structure calculations.

Assesment methods and criteria linked to learning outcomes

In the last third of the course, each student will work on a specific topic. When solving these individual projects, students will summarize in a written form the current state of the art, the used methodology, obtained results as well as their post-processing and analysis. This written thesis will be presented at the examination.

Language of instruction


Work placements

Not applicable.


The aim of the course is to provide students with a theoretical basis of advanced electronic-structure methods which are nowadays employed when computing magnetic and spectroscopic properties of solid-state materials. As a practical complement to the theoretical part, the student will also master the use of suitable software tools. The obtained knowledge will be practiced when working on individual projects.

Specification of controlled education, way of implementation and compensation for absences

Lectures supported by typical tasks solutions.

Classification of course in study plans

  • Programme D-MAT-P Doctoral, 1. year of study, winter semester, 0 credits, recommended

  • Programme D4F-P Doctoral

    branch D-FMI , 1. year of study, winter semester, 0 credits, recommended

Type of course unit



20 hours, optionally

Teacher / Lecturer


1. Introduction into electronic-structure calculations of solids, search for the ground state.
2. Multicomponent and disordered systems, practical aspects of cloud calculations.
3. Elastic properties (2nd and higher orders), mechanical stability, homogenization techniques.
4. Raman spectroscopy (phonon calculations, Density-functional Perturbation Theory).
5. Magnetism of solids (ferro-/ferri-/para-magnetic states, …) and transition between them.
6. Heisenberg model, magnons, finite-temperature magnetism.
7. Hyperfine interactions and first-principles calculations of their parameters.
8. Defects (point, extended) and their impact on materials properties, diffusion.
9. Optical properties of materials (methods beyond the density functional theory).
10. Discussions of individual student’s projects.
11. Magneto-optical properties.
12. Electron microscopy.
13. Transport phenomena.