(52448) Introduction to Density Functional Theory: Fundamentals and Applications
Summer term 2017
Prof. Dr. F. Evers, Dr. Elizabeth Lupton,
Lic.Phys. María CamarasaGómez
News
 First lecture starts on April, 24
 Exercise sessions start on April, 27
 Location of FHIaims and executables: /temp/ccmt/software/fhiaims081219
 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: CIPPool PHY2 (PHY 9.2.08)
Exercise Sheets
FHIaims 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)
Syllabus
Prerequisites
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.
Summary
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 groundstate properties of molecules, solids and interfaces. This lecture offers an interdisciplinary pedagogical presentation of the conceptual ideas underlying DFT and applications to problems in solidstate physics and quantum chemistry. In exercises, practical implementations of scientific relevant examples with stateoftheart DFT packages (FHIaims and ORCA) will be given.
The lecture is given in collaboration with the Chemistry faculty.
Contents
 Introduction: The ManyBody Problem
 Hartree Fock Theory
 Basic Idea of DFT: Basic Functionals and Basis Sets
 HohenbergKohn Theorems
 Exact Properties
 Extensions of DFT: SpinDFT, TimeDependent DFT (TDDFT) etc.
 Approximate Functionals
 Phonons and Vibrational Spectra
Literature

A Chemist's Guide to Density Functional Theory
W. Koch and M. C. Holtausen,
WileyVCH (2001).
 A Primer in Density Functional Theory
C. Fiolhais, F. Nogueira, and M. Marques (Eds.)
SpringerVerlag (2003).

Density Functional Theory: A Practical Introduction
D. Sholl and J. A. Steckel
WileyVCH (2009).

DensityFunctional Theory of Atoms and Molecules
R. G. Parr and W. Yang
Oxford University Press (1989).