Atomistic and quantum simulations of materials

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

Four written reports of computational labs during the term; depending on the schedule of the labs, the deadline for the last (fourth) written report might be pushed to one week after the end of the classes.

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/ or LAMMPS: https://www.lammps.org/
  

Ressources en bibliothèque

• Modeling Materials / Tadmor
• Martin, Electronic structure
• Rob Phillips, Crystals, Defects and Microstructures, Cambridge University Press
• Kohanoff, Electronic Structure Calculations for Solids and Molecules
• Feliciano Giustino, Materials Modelling using Density Functional Theory, Oxford University Press

Moodle Link

• https://go.epfl.ch/MSE-468