Atomistic and quantum simulations of materials

MSE-468 / 4 credits

Teacher: Pizzi Giovanni

Language: English

Summary

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

Content

  • Materials simulations and energy models: from classical potentials to quantum models.
  • Electronic-structure and first-principles approaches (density-functional theory and the total-energy pseudopotential method).
  • Errors and accuracy of quantitative predictions.
  • Temperature and thermodynamic averages: Monte Carlo sampling and molecular dynamics simulations.
  • Free energies and phase transitions.
  • How to obtain materials' properties from simulations.
  • Computational laboratories: Mechanical properties of materials (classical and quantum approaches). Electronic band structures and density of states. Molecular dynamics, diffusion coefficients and phase transitions. These labs will be performed using well known simulation codes, like GULP or LAMMPS (for the classical simulations) and Quantum ESPRESSO (for the quantum simulations).

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

Moodle Link

In the programs

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

Reference week

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