Fiches de cours 2017-2018

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Molecular quantum dynamics

CH-453

Enseignant(s) :

Vanicek Jiri

Langue:

English

Summary

The course covers several exact, approximate, and numerical methods to solve the time-dependent molecular Schrödinger equation, and applications including calculations of molecular electronic spectra. More advanced topics include introduction to the semiclassical methods and Feynman path integral.

Content

1. Review of classical molecular dynamics.
Langrangian and Hamiltonian formalisms, phase space.
Classical molecular dynamics and thermodynamics in phase space.
2. Exact real-time quantum dynamics.
Time-dependent Schrödinger's equation. Born-Oppenheimer approximation and potential energy surfaces.
Time-correlation functions.
Methods of quantum propagation of wave functions.
Split operator method and the fast Fourier transform.
3. Approximate methods for quantum dynamics.
Sudden approximation.
Adiabatic approximation.
Time-dependant perturbation theory.
Fermi's Golden Rule.
Time-dependent Hartree method.
4. Semiclassical dynamics.
Old quantum theory and the WKB approximation.
Wigner function.
Van Vleck propagator.
Semiclassical initial value representation.
5. Quantum thermodynamics.
Feyman path integral approach
- interpreted as imaginary-time dynamics
- interpreted as classical thermodynamics of a polymer chain.
Path integral Monte Carlo method.
Path integral molecular dynamics.

Learning Outcomes

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

Assessment methods

Grade: 25% exercises during the semester; 75% oral exam

Supervision

Office hours Yes
Assistants Yes

Resources

Ressources en bibliothèque
Websites

Dans les plans d'études

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