Duration
20h Th, 10h Pr
Number of credits
Lecturer
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
This course offers an introduction to modern techniques of simulation of materials properties at the atomic scale, from first-principles (quantum mechanism and electromagnetism). It introduces the formalisms of density functional theory (DFT) and density functional pertubation theory (DFPT). It explains how to access various materials properties (structural and dynamical properties, electronic properties, functional properties such as dielectric constants, piezoelectric constant, Born effective charges, ...) using those formalisms. It makes student familiar with the use of fisrt-principles softwares like ABINIT (www.abinit.org).
Learning outcomes of the learning unit
- Complement the formation of students in quantum mechaniscs applied to materials physics.
- Unerstand the formalism allowing to predict materials properties from first-principles (in connection with other courses like PHYS3003 - Physics of functional oxides).
- Make student autonomous in the use of first-principles softwares like ABINIT (www.abinit.org).
- Provide, in some cases, a theoretical support to the Master Thesis.
Prerequisite knowledge and skills
- Quantum mechanics.
- Introduction to condensed matter physics or physics of materials.
Planned learning activities and teaching methods
Problem sets and computer-based exercises.
Mode of delivery (face to face, distance learning, hybrid learning)
Face-to-face course
Further information:
Theory, practical exercices and computer simulation (including an individual project).
Course materials and recommended or required readings
Platform(s) used for course materials:
- MyULiège
Further information:
Notes will be distributed to the students. On lin tutorials are avaialble to learn how to use ABINIT (www.abinit.org).
The following book is a good complementary support :
Materials Modelling using Density Functional Theory: Properties and Predictions by Feliciano Giustino ISBN-13: 978-0199662449 Oxford University Press; 1 edition (July 15, 2014).
Other interesting books :
Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods, by Jorge Kohanoff. ISBN-13: 978-0521815918 Cambridge University Press; 1 edition (July 24, 2006).
Electronic Structure: Basic Theory and Practical Methods, by R.M. Martin. ISBN 9780511805769 Cambridge University Press (2004).
Modern Quantum Mechanics, by J.J. Sakurai. Revised Ed., Addison-Wesley (1994).
Exam(s) in session
Any session
- In-person
oral exam
Written work / report
Further information:
Individual written report to be provided at the ened of the semester, regarding the simulation work carried out by the student during the term(individual project to make).
Oral exam comprising:
- conference style seminar (15') describing the context and the results of the numerical simulations which have been carried out during the semester (project).
- standard oral exam on the theory covered in class and the project.
Work placement(s)
Organisational remarks and main changes to the course
Held in the first semester, to accomodate the FAME - AMIS master programme
Contacts
Pr. Philippe GHOSEZ
Institut de Physique B5a (4/56)
Tél.: 04/366.36.11
E-mail : Philippe.Ghosez@uliege.be
Assistant
Louis Bastogne
Institut de Physique B5a (4/55)
Tél.: 04/366.36.14
E-mail : Louis.Bastogne@uliege.be
Association of one or more MOOCs
Items online
Connection to the machines
Connection to the machines and good practice
Project
Project
Summary cards
Summary cards for algorithm used in ABINIT during the project