Fiches de cours 2017-2018

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Computational methods in molecular quantum mechanics

CH-452

Enseignant(s) :

Bonella Sara

Langue:

English

Summary

This course will discuss the main methods for the simulation of quantum time dependent properties for molecular systems. Basic notions of density functional theory and of its time dependent version will be covered in the context of adiabatic and non adiabatic dynamics.

Content

Short repetition

Introduction to classical molecular dynamics simulations for molecular systems

Density Functional theory, basic theorems

Advanced topics

Time dependent Schroedinger equation for a system of nuclei and electrons. The coupled channels equation

Representing excited electronic states, Time dependent density functional theory

Adiabatic and non adiabatic molecular dynamics: approximate methods for numerical solution

Nuclear quantum effects.

Learning Prerequisites

Important concepts to start the course

Basic concepts of quantum mechanics

basic knowledge of a programming language (C, fortran, Matlab)

Learning Outcomes

By the end of the course, the student must be able to:

Transversal skills

Teaching methods

Blackboard and coding excercises

Expected student activities

Solution of take home problem sets

Development (in team) of small research project, computational or based on literature

Oral presentation of research project

Assessment methods

1/3 Midterm take home exam

1/3 Presentation of research project

1/3 Oral exam on course topic

Supervision

Office hours Yes
Assistants Yes
Others Office hours to be determined by appointment via email

Resources

Bibliography


- D. J. Tannor, «Introduction to quantum mechanics. A time-dependent prospective», Univ. Science Books.
- D. Marx, J. Hutter, «Ab-inito molecular dynamics », Cambridge University Press

and lecture notes.

Ressources en bibliothèque
Notes/Handbook

Lecture notes

Dans les plans d'études

  • Chimie moléculaire et biologique, 2017-2018, Master semestre 1
    • Semestre
      Automne
    • Forme de l'examen
      Oral
    • Crédits
      4
    • Matière examinée
      Computational methods in molecular quantum mechanics
    • Cours
      2 Heure(s) hebdo x 14 semaines
    • Exercices
      1 Heure(s) hebdo x 14 semaines
  • Chimie moléculaire et biologique, 2017-2018, Master semestre 3
    • Semestre
      Automne
    • Forme de l'examen
      Oral
    • Crédits
      4
    • Matière examinée
      Computational methods in molecular quantum mechanics
    • Cours
      2 Heure(s) hebdo x 14 semaines
    • Exercices
      1 Heure(s) hebdo x 14 semaines
  • Science et ingénierie computationnelles, 2017-2018, Master semestre 1
    • Semestre
      Automne
    • Forme de l'examen
      Oral
    • Crédits
      4
    • Matière examinée
      Computational methods in molecular quantum mechanics
    • Cours
      2 Heure(s) hebdo x 14 semaines
    • Exercices
      1 Heure(s) hebdo x 14 semaines
  • Science et ingénierie computationnelles, 2017-2018, Master semestre 3
    • Semestre
      Automne
    • Forme de l'examen
      Oral
    • Crédits
      4
    • Matière examinée
      Computational methods in molecular quantum mechanics
    • Cours
      2 Heure(s) hebdo x 14 semaines
    • Exercices
      1 Heure(s) hebdo x 14 semaines

Semaine de référence

LuMaMeJeVe
8-9
9-10
10-11
11-12
12-13
13-14
14-15
15-16
16-17
17-18
18-19
19-20
20-21
21-22
En construction
Cours
Exercice, TP
Projet, autre

légende

  • Semestre d'automne
  • Session d'hiver
  • Semestre de printemps
  • Session d'été
  • Cours en français
  • Cours en anglais
  • Cours en allemand