Study Programmes 2016-2017
PHYS0981-1  
Quantum modeling of materials properties
Duration :
20h Th, 10h Pr
Number of credits :
Master in chemistry (120 ECTS) (FAME)4
Master in physics (120 ECTS) (FAME)4
Lecturer :
Philippe Ghosez, Matthieu Verstraete
Coordinator :
Matthieu Verstraete
Language(s) of instruction :
English language
Organisation and examination :
Teaching in the first semester, review in January
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) * N-body perturbation theory (MBPT), in particular GW
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) :
Theory, practical exercices and computer simulation.
Recommended or required readings :
R.M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press (2004)
J.J. Sakurai, Modern Quantum Mechanics, Revised Ed., Addison-Wesley (1994)
Assessment methods and criteria :
Oral exam cast as either:
  • conference style seminar on the numerical simulations which have been carried out
  • standard oral exam on the theory covered in class
Report on the simulation work carried out by the student
Work placement(s) :
Organizational remarks :
Contacts :
Philippe Ghosez, Institut of physique, B5, office 3/11, tel : 04/366.36.11, e-mail : philippe.ghosez@ulg.ac.be
Matthieu Verstraete, Institut of physique, B5, office 3/7, tel : 04/366.90.17, e-mail : Matthieu.Verstraete@ulg.ac.be
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