Study level
BAC +5
ECTS
6 credits
Component
Faculty of Science
Description
The aim is to acquire strong skills in theoretical chemistry through the discovery or deepening of various themes.
This module is organized in two phases: (i) online courses and seminars, delivered throughout the first semester; (ii) a week of intensive training in early January, at one of the sites of the South-West pole of the French Theoretical Chemistry Network (Bordeaux, Montpellier, Pau, Toulouse).
Topics covered include :
- quantum chemistry and relativity
- Monte Carlo methods
- exploring potential energy surfaces
- calculation of the electronic structure of periodic systems
- quantum dynamics
- calculation of spectroscopic properties
Hourly volumes* :
CM: 40
TD : 20
Objectives
Target skills :
- maı̂triser a wide range of conceptual and numerical tools for conducting theoretical studies in chemistry and physical chemistry.
- exploit and analyze the results of calculations based on the main methods of theoretical chemistry
- apply some of the basic tools of theoretical chemistry
- implement a project: define objectives and context, carry out and evaluate the action, write an activity report
- define and implement a numerical modeling strategy based on an experimental problem in chemistry, or at the frontier with physics and biochemistry
Necessary prerequisites
Basics of quantum mechanics
Knowledge control
Final written exam.
Syllabus
The aim is to acquire strong skills in theoretical chemistry through the discovery or deepening of various themes.
This module is organized in two phases: (i) online courses and seminars, delivered throughout the first semester; (ii) a week of intensive training in early January, at one of the sites of the South-West pole of the French Theoretical Chemistry Network (Bordeaux, Montpellier, Pau, Toulouse).
Topics covered include :
- quantum chemistry and relativity
- Monte Carlo methods
- exploring potential energy surfaces
- calculation of the electronic structure of periodic systems
- quantum dynamics
- calculation of spectroscopic properties
Further information
Administrative contact(s) :
Secretariat Master Chemistry
https://master-chimie.edu.umontpellier.fr/