MSE-468 / 4 crédits

Enseignant: Pizzi Giovanni

Langue: Anglais


Summary

Theory and application of quantum simulations to model, understand, and predict the properties of real materials.

Content

Learning Prerequisites

Recommended courses

Fundamentals of solid-state materials, or similar.

Learning Outcomes

By the end of the course, the student must be able to:

  • Model materials with quantum mechanical simulations

Teaching methods

Ex cathedra and computational laboratories

Assessment methods

Written reports of computational labs

Resources

Virtual desktop infrastructure (VDI)

Yes

Bibliography

General references

  • Ellad Tadmor and Ronald Miller, “Modelling Materials” Cambridge University Press
  • Rob Phillips, "Crystals, Defects and Microstructures", Cambridge University Press

Electronic-structure and DFT

  • Feliciano Giustino, “Materials Modelling using Density Functional Theory”, Oxford University Press
  • Richard Martin, “Electronic Structure”, Cambridge University Press
  • Efthimios Kaxiras, “Atomic and Electronic Structure of Solids”, Cambridge University Press
  • Jorge Kohanoff, “Electronic Structure Calculations for Solids and Molecules”, Cambridge University Press

Simulation codes

  • Quantum ESPRESSO: https://www.quantum-espresso.org
  • GULP: http://gulp.curtin.edu.au/gulp/

Ressources en bibliothèque

Dans les plans d'études

  • Semestre: Printemps
  • Forme de l'examen: Pendant le semestre (session d'été)
  • Matière examinée: Atomistic and quantum simulations of materials
  • Cours: 3 Heure(s) hebdo x 14 semaines
  • TP: 1 Heure(s) hebdo x 14 semaines
  • Semestre: Printemps
  • Forme de l'examen: Pendant le semestre (session d'été)
  • Matière examinée: Atomistic and quantum simulations of materials
  • Cours: 3 Heure(s) hebdo x 14 semaines
  • TP: 1 Heure(s) hebdo x 14 semaines
  • Semestre: Printemps
  • Forme de l'examen: Pendant le semestre (session d'été)
  • Matière examinée: Atomistic and quantum simulations of materials
  • Cours: 3 Heure(s) hebdo x 14 semaines
  • TP: 1 Heure(s) hebdo x 14 semaines
  • Semestre: Printemps
  • Forme de l'examen: Pendant le semestre (session d'été)
  • Matière examinée: Atomistic and quantum simulations of materials
  • Cours: 3 Heure(s) hebdo x 14 semaines
  • TP: 1 Heure(s) hebdo x 14 semaines

Semaine de référence

 LuMaMeJeVe
8-9     
9-10     
10-11     
11-12     
12-13     
13-14     
14-15     
15-16     
16-17     
17-18     
18-19     
19-20     
20-21     
21-22