Numerical Methods III: Electronic structure & Molecular Dynamics
Objectifs
This course is an introduction to the simulation of matter at the atomic and molecular scales. The aim is to cover the basic principles of the method and to enable students to understand how to carry out a simulation and analyse the results. Practical work on the computer is included to put theoretical concepts into practice.
Programme
- Statistical Physics
- Introduction to High Performance Computing
- Newton's Equations / Force Field
- Verlet Algorithm
- Applications
Développement durable
DD&RS niveau 1
Activité contextualisée par rapport aux problématiques de développement durable et de responsabilité sociétale et/ou illustrée par des exemples, exercices, applications.
Cours
12h
TP
12h
Code
25_M_SGM_BIOSURF_S3_8
Responsables
- Manuel COBIAN
- Stéphane VALETTE
Langue
Anglais
Mots-clés
Force Field, Interatomic Potential, Periodic Boundary Conditions, Verlet Algorithm, Statistical Physics, Computer Simulation