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Electronic Structure Methods and Applications

Lecturer: Prof. Ana-Nicoleta Bondar
Language: English
Period: 23.04.2020 - 23.07.2019

Thu 14:00 - 16:00

Online teaching using Cisco Webex


Thu 16:00-18:00. The exercise class starts on Thursday, April 30, 2020

Online teaching using Cisco Webex and b.Socrative


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 and discuss 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 Gaussian and IQmol.

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

Chapters of the lecture:

1. Introduction

2. The linear variational proble. Orbitals, spin orbitals, basis functions, one- and two-electron integrals

3. The Hartree Fock method. Basis sets

4. Configuration Interaction methods

5. Coupled cluster methods

6. Perturbation theory methods

7. Density Functional Theory, DFT

8. Combined quantum mechanical/molecular mechanical methods

9. Semi-empirical methods


 Main book for the lecture: A. Szabo and N. S. Ostlund, Modern Quantum Chemistry. This book is available online at the University library.

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: 30.07.2020, 10:00-12:00


  • Retake / Nachklausur: October 28, 2020, 08:00 - 10:00
  • Please contact the Lecturer by e-mail to set up your participation in online teaching.



Lecture 01

Lecture 02-03

Lecture 04

Basis Sets

Basis Sets 2

Hartree Fock Derivation

Perturbation Theory and Coupled Cluster

Basics of DFT methods

CI methods

Lecture Summary