Electronic Structure Methods and Applications

Lecturer: Ana-Nicoleta Bondar
Language: English
Period: 19.04.2018 - 19.07.2018
Appointments:

Thu 14:00 - 16:00

Room 0.1.01 (Lecture Hall B, Arnimallee 14)

Exercise:

Thu 16:00-18:00 in room T3 (1.3.48)

Description:

The lecture aims to give a rigorous discussion of modern electronic structure methods and their applications in computational physics and quantum chemistry. We will derive the Hartree Fock equation and discuss practical aspects of the Hartree Fock method and the choice of basis sets.

We will then move on to discussing configuration interaction, multireference methods, perturbation theory, density functional theory, semi-empirical, and combined quantum mechanical/molecular mechanical methods.

 

The lecture is accompanied by a seminar that includes solving theory exercises and practical computer work using the Gaussian software.

Practical computer work will include computations on systems such as water clusters, ions in water, and conjugated polyene systems.

Literature:

 A. Szabo and N. S. Ostlund, Modern Quantum Chemistry

R. M. Martin, Electronic Structure

R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules

D. B. Cook, Handbook of Computational Quantum Chemistry

Exam:  

Announcements

Two additional appointments:

  • Tue, 24.04.2018 16:00-18:00
  • Fri, 04.05.2018 10:00-12:00

Lectures