Fakultät für Physik




Computational quantum dynamics – Overview


About the lecture

Time and place

Tue, 10:00 - 12:00, c.t.
Theresienstrasse 37 - A449


An introduction to computational solutions of the Schrödinger equation will be given. Mathemetical methods and their computational realization will be discussed.
A lab-course on the C++ implementation of some of the methods is offered.


Basic knowledge of quantum mechanics and exposure to numerical methods

Crediting of the course

Grading based on oral or written exam (depending on the number of candidates).

Topics (tentative)

Discretizations: Gaussians, Slater, FEM, DVR, FFT
Energies and dynamics of atoms and molcules: Configuration-Interaction, Hartree-Fock, Born-Oppenheimer
Introduction to symmetries: exchange, spin, and angular momentum
Evaluation of Green's functions using L2 methods

Lecture notes

The first few lectures will make use of my notes on "Computational Physics" .
More scattered notes, constantly updated, you find here here.

Useful literature

  • Puls, Stintzing, Kerscher: Numerik für Physiker (lecture notes)
  • Szabo, Ostlund, Neil: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory.
  • Thijssen: Computational Physics
  • Golub, vanLoan: Matrix Computations
  • Prata: C++ Primer Plus

Verantwortlich für den Inhalt: Armin Scrinzi