Duration
20h Th, 10h Pr
Number of credits
Lecturer
Coordinator
Language(s) of instruction
English language
Organisation and examination
Teaching in the first semester, review in January
Schedule
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
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)
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
Work placement(s)
Organizational remarks
Held in the first semester, to accomodate the FAME - AMIS master programme
Contacts
Philippe Ghosez, Physics Departement, B5a, office 3/11, tel : 04/366.36.11, e-mail : philippe.ghosez@uliege.be
Matthieu Verstraete, Physics Departement, B5a, office 3/7, tel : 04/366.90.17, e-mail : Matthieu.Verstraete@uliege.be
Adaptation of teaching commitments following the COVID-19 pandemic for the May-June 2020 session
Teaching methods implemented : distance-learning
Assessment subjects
Assessment methods
Contacts
Adaptation of teaching commitments following the COVID-19 pandemic for the Aug-Sept 2020 session
Assessment subjects
Assessment methods
Contacts
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