2023-2024 / PHYS0981-1

Quantum modelling of materials properties


20h Th, 10h Pr

Number of credits

 Master of Science (MSc) in Engineering Physics5 crédits 
 Master in physics, research focus (FAME+)4 crédits 
 Master in chemistry (120 ECTS) (AMIS)4 crédits 
 Master in chemistry (120 ECTS) (FAME AIS)4 crédits 
 Master in physics (120 ECTS)4 crédits 
 Master in physics (120 ECTS) (AMIS)4 crédits 
 Master in physics (120 ECTS) (FAME-AIS)4 crédits 
 Master in physics (60 ECTS) (Registrations are closed)4 crédits 
 Advanced Master in Nanotechnologies4 crédits 


Philippe Ghosez, Matthieu Verstraete


Matthieu Verstraete

Language(s) of instruction

English language

Organisation and examination

Teaching in the first semester, review in January


Schedule online

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

Theory and methods for the calculation of the electronic structure of materials (crystals, nanostructures, molecules...). The course will cover the most common methods for the theoretical chemistry and physics of materials:
* Hartree Fock (HF)
* Density Functional Theory (DFT)
* DFT with an external perturbation (DFPT)

Learning outcomes of the learning unit

  • advanced quantum physics
  • applications of quantum physics to condensed matter: the outcome is to be able to identify and apply the correct theory needed for a given problem in condensed matter physics.
  • support to the master's thesis

Prerequisite knowledge and skills

Elementary quantum physics
Advanced mathematiics

Planned learning activities and teaching methods

Problem sets and computer-based exercises.

Mode of delivery (face to face, distance learning, hybrid learning)

Theory, practical exercices and computer simulation.

Recommended or required readings

Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods Jorge Kohanoff ISBN-13: 978-0521815918 Cambridge University Press; 1 edition (July 24, 2006)
Materials Modelling using Density Functional Theory: Properties and Predictions by Feliciano Giustino ISBN-13: 978-0199662449 Oxford University Press; 1 edition (July 15, 2014)
R.M. Martin, Electronic Structure: Basic Theory and Practical Methods, ISBN 9780511805769 Cambridge University Press (2004)
J.J. Sakurai, Modern Quantum Mechanics, Revised Ed., Addison-Wesley (1994)

Exam(s) in session

Any session

- In-person

written exam ( open-ended questions ) AND oral exam

Written work / report

Additional information:

Written report on the simulation work carried out by the student

Oral exam comprising:

  • conference style seminar on the numerical simulations which have been carried out
  • standard oral exam on the theory covered in class

Work placement(s)

Organisational remarks and main changes to the course

Held in the first semester, to accomodate the FAME - AMIS master programme


Philippe Ghosez, Département de physique, B5a, bureau 4/56, tel : 04/366.36.11, e-mail : philippe.ghosez@uliege.be

Matthieu Verstraete, Département de physique, B5a, bureau 4/50, tel : 04/366.90.17, e-mail : Matthieu.Verstraete@uliege.be

Association of one or more MOOCs

Items online

Slides for basics of electronic structure
These slides are used for the first half of the Quantum Materials course, on the basics of density functional theory:

Lesson 1: Basics of DFT

Lesson 2: Atomic energy levels, performance of DFT and pseudopotentials

Lesson 3: Treatment of the Kohn Sham equations: basis sets, boundary conditions, numerical resolution