Study of materials at the atomic scale
[MAPR2451]
[30h + 30h] 5 credits
This course is taught in the 2d semester.
Teacher(s): Jean-Christophe Charlier, Xavier Gonze(coord.)
Language: French
Level: Second
Aims
Main themes
Content and teaching methods
(based on examples, one motivates the use of simulation techniques in material science : very brief, but exhaustive, presentation of different methods ; presentation of physical concepts connected to algorithmic and visualisation techniques, and relations with experimental data)
B.Classical molecular simulations
(empirical or semi-empirical interaction potentials ; molecular dynamics ; search for the equilibrium state ; damped dynamics ; canonical ensemble simulation ; thermostats)
C.Tight-binding simulations
(semi-empirical parametrisation of the hamiltonian ; resolution algorithms ; diagonalisation; recursion method)
D.Ab Initio simulations
(introduction to Ab Initio techniques ; elements of density functional formalism ; plane wave basis and pseudopotentials ; iterative algorithms ; vibrational properties)?
Methods :
The student learns to use different simulation softwares. Then, he/she chooses a topics, studies it, and write a report, that constitutes the main part of the evaluation.
D.Ab Initio simulations
(introduction to Ab Initio techniques ; elements of density functional formalism ; plane wave basis and pseudopotentials ; iterative algorithms)
E.Vibrational and optical properties : theory and simulation
(dielectric tensor, phonons, electronic excitations, photon-phonon interaction, non-linear effects)
Other information (prerequisite, evaluation (assessment methods), course materials recommended readings, ...)
MAPR 1492 (Materials Physics) or a similar course.