State of the art numerical methods for the simulations of structural and electronic properties of materials.
Understand and use numerical methods to evaluate the structural and electronic properties of material
State os the art numerical methods for the evaluation of structural and electronic properties of matérials : semi-empirical methods (tight-binding) and Density Functional Theroy.
DFT: Why?
The N-body problem
The variational principle (one electron and two electrons)
Energy functionals Wave function-based theories (Hartree-Fock and exchange)
Fundamental theorems
The Thomas-Fermi functional
The Kohn-Sham ansatz Local Density Approximation (LDA)
The band gap problem
The basis
Advanced functionals
In practice
The theoretical foundations will be learned through independent work based on excathedra lectures, videos, and readings, followed by discussions between the professor and the group of students. Subsequently, a significant portion will be dedicated to the application of digital methods, including tutorials and individualized assignments for each student (where possible, related to their thesis or research interests).
Written report presenting the results of the simulations carried out by the student during the learning period and oral exchange (question-answer)
Computational Nanoscience. Applications for molecules, custers and solids K. Varga, J.A. Driscoll. Cambridge University Press 2011
Computational Physics. R.H. Landau, M.J. Paez, C.C Bordeianu. Wiley 2011
Electronic structure. Basic theory and practical applications. R.M. Martin. Cambridge University Press 2008
| Training | Study programme | Block | Credits | Mandatory |
|---|---|---|---|---|
| Master in Physics | Finalité spécialisée en physique du vivant | 1 | 3 | No |
| Master in Physics | Finalité approfondie | 1 | 3 | No |
| Advanced Master in Nanotechnology | Standard | 1 | 3 | No |
| Master in Physics | Finalité didactique | 1 | 3 | No |
| Master in Physics | Standard | 1 | 3 | No |
| Master in Physics | Finalité spécialisée en physique et data | 1 | 3 | No |
| Master in Physics | Finalité spécialisée en physique du vivant | 2 | 3 | No |
| Master in Physics | Finalité approfondie | 2 | 3 | No |
| Master in Physics | Finalité didactique | 2 | 3 | No |
| Master in Physics | Finalité spécialisée en physique et data | 2 | 3 | No |