MSE-468 / 4 credits

Teacher: Marzari Nicola

Language: English


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 during the term. The last (fourth) written report has to be submitted at last on the Friday of the first week after the end of the teachings.

 

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

In the programs

  • Semester: Spring
  • Exam form: During the semester (summer session)
  • Subject examined: Atomistic and quantum simulations of materials
  • Lecture: 3 Hour(s) per week x 14 weeks
  • Practical work: 1 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: During the semester (summer session)
  • Subject examined: Atomistic and quantum simulations of materials
  • Lecture: 3 Hour(s) per week x 14 weeks
  • Practical work: 1 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: During the semester (summer session)
  • Subject examined: Atomistic and quantum simulations of materials
  • Lecture: 3 Hour(s) per week x 14 weeks
  • Practical work: 1 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: During the semester (summer session)
  • Subject examined: Atomistic and quantum simulations of materials
  • Lecture: 3 Hour(s) per week x 14 weeks
  • Practical work: 1 Hour(s) per week x 14 weeks

Reference week

 MoTuWeThFr
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