CH-453 / 3 credits

Teacher: Vanicek Jiri

Language: 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

Learning Outcomes

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

  • Solve the time-dependent Schrödinger equation with a basis method.
  • Derive and apply the sudden and adiabatic approximations.
  • Derive the time-dependent perturbation theory and Fermi's Golden Rule.
  • Apply the time-dependent perturbation theory and Fermi's Golden Rule to molecular transitions induced by electromagnetic field.
  • Expound the connections between the Newtonian, Lagrangian, and Hamiltonian approaches to classical mechanics.
  • Expound how electronic spectra can be computed via the autocorrelation functions.
  • Apply the Fourier and split-operator methods to solve the time-dependent Schrödinger equation numerically.
  • Expound the connection between quantum dynamics and quantum thermodynamics and how it can be used to compute molecular quantum thermodynamic properties with the Feynman path integral.

Assessment methods

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

Supervision

Office hours Yes
Assistants Yes

In the programs

  • Semester: Spring
  • Exam form: Oral (summer session)
  • Subject examined: Molecular quantum dynamics
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: Oral (summer session)
  • Subject examined: Molecular quantum dynamics
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: Oral (summer session)
  • Subject examined: Molecular quantum dynamics
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: Oral (summer session)
  • Subject examined: Molecular quantum dynamics
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks
  • Exam form: Oral (summer session)
  • Subject examined: Molecular quantum dynamics
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Exercises: 1 Hour(s) per week x 14 weeks

Reference week

 MoTuWeThFr
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