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