Level of Education
5 years of post-secondary education
ECTS
4 credits
Training Structure
College of Sciences
Description
Present methods for exploring the physicochemical properties of materials through numerical computation. Provide the mathematical foundations of the associated numerical tools.
I. Introduction
II. Quantum Approach: Molecular Methods: Quantum Mechanics, Schrödinger Equation, DFT Methods.
III. Quantum Approach: Periodic Systems
IV. Molecular Dynamics: Classical Approach
Hourly volumes*:
CM: 30
TD: 10
Objectives
Target Skills:
- use digital tools for collaborative work (wiki, etc.)
- Identify which modeling tools are suitable for describing materials
- Define and understand the specific characteristics of materials modeling as compared to molecular modeling
Class Hours
- Atomic Simulations - LectureLecture30 hours
- Atomistic Simulations - TutorialTutorials10:00 a.m.
Mandatory Prerequisites
Fundamentals of Quantum Mechanics and Statistical Mechanics.
Knowledge Assessment
Final Written Exam
Course Outline
Present methods for exploring the physicochemical properties of materials through numerical computation. Provide the mathematical foundations of the associated numerical tools.
I. Introduction
II. Quantum Approach: Molecular Methods: Quantum Mechanics, Schrödinger Equation, DFT Methods.
III. Quantum Approach: Periodic Systems
IV. Molecular Dynamics: Classical Approach
Additional Information
Administrative contact(s):
Master's in Chemistry Office
https://master-chimie.edu.umontpellier.fr/