Coursebooks 2017-2018

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Atomistic and quantum simulations of materials

MSE-468

Lecturer(s) :

Marzari Nicola

Language:

English

Summary

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

Content

Materials simulations: classical and quantum models. Electronic-structure and first-principles approaches (density-functional theory and the total-energy pseudopotential method). Temperature and thermodynamic averages: Monte Carlo sampling and molecular dynamics simulations. How to obtain materials' properties from simulations. Computational laboratories: Mechanical properties of materials. Band structures and electrical transport. Molecular dynamics and diffusion coefficients. Phonons and vibrational spectroscopies.

 

 

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:

Teaching methods

Ex cathedra and computational laboratories

Assessment methods

Written reports of computational labs

In the programs

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     
Under construction
 
      Lecture
      Exercise, TP
      Project, other

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  • Autumn semester
  • Winter sessions
  • Spring semester
  • Summer sessions
  • Lecture in French
  • Lecture in English
  • Lecture in German