(52448) Introduction to Density Functional Theory: Fundamentals and Applications


Summer term 2017

Prof. Dr. F. Evers, Dr. Elizabeth Lupton,
Lic.-Phys. María Camarasa-Gómez


  • First lecture starts on April, 24
  • Exercise sessions start on April, 27
  • Location of FHI-aims and executables: /temp/ccmt/software/fhi-aims-081219
  • Exercise sessions with ORCA package to start on June, 22
  • Exercise session on June, 22 has been cancelled
  • Course is dismissed. Thank you for your participation!

Lectures (2 SWS)

Monday, 12:00 – 14:00, Room: PHY 7.1.21

Exercises (2 SWS)

Thursday, 13:00 – 15:00,
Room: CIP-Pool PHY2 (PHY 9.2.08)
Molecular devices

Exercise Sheets

FHI-aims exercise sheets

  • Introductory Session (download also the files: smile, emission) - Discussion: April, 27
  • Sheet 1 (download also the Quick Guide) - Discussion: May, 4
  • Sheet 2 (download also the pentacene geometry) - Discussion: May, 11
  • Sheet 3 - Discussion: May, 18
  • Sheet 4 - Discussion: June, 1 (last sheet)



This course presumes basic knowledge of quantum mechanics and molecular physics. Practice requires elementary computer skills, although not prior experience in any kind of programming language is needed.


In the last decades, density functional theory (DFT) has become one of the most used tools in quantum chemistry, molecular electronics, surface and material science in order to study the ground-state properties of molecules, solids and interfaces. This lecture offers an interdisciplinary pedagogical presentation of the conceptual ideas underlying DFT and applications to problems in solid-state physics and quantum chemistry. In exercises, practical implementations of scientific relevant examples with state-of-the-art DFT packages (FHI-aims and ORCA) will be given.

The lecture is given in collaboration with the Chemistry faculty.


  • Introduction: The Many-Body Problem
  • Hartree Fock Theory
  • Basic Idea of DFT: Basic Functionals and Basis Sets
  • Hohenberg-Kohn Theorems
  • Exact Properties
  • Extensions of DFT: Spin-DFT, Time-Dependent DFT (TDDFT) etc.
  • Approximate Functionals
  • Phonons and Vibrational Spectra


  1. A Chemist's Guide to Density Functional Theory
    W. Koch and M. C. Holtausen,
    Wiley-VCH (2001).

  2. A Primer in Density Functional Theory
    C. Fiolhais, F. Nogueira, and M. Marques (Eds.)
    Springer-Verlag (2003).
  3. Density Functional Theory: A Practical Introduction
    D. Sholl and J. A. Steckel
    Wiley-VCH (2009).
  4. Density-Functional Theory of Atoms and Molecules
    R. G. Parr and W. Yang
    Oxford University Press (1989).


Last modified: 9th Jan, 2018 by Daniel Hernangomez