## Density Functional Theory in Practice

Elective course in MSc Chemistry, MSc Chemistry - Energy & Sustainability, MSc Physics, MSc Life Science and Technology

## About the lecturer

## Registration

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## Admission requirements

BSc in MST or Physics

## Description

Theoretical sections of contemporary scientific articles describing calculations based on density functional theory (DFT), the current workhorse of electronic structure calculations in chemistry, have become a challenge for the reader.

Filled by a “gibberish” of abbreviations and computational parameters, it is difficult if not impossible to understand how e.g. binding energies have been obtained.

Starting from the essential theory, this lecture focuses on practical aspects of DFT calculations. This includes exchange correlation potentials, achieving self-consistency, basis sets and pseudopotentials, periodic boundary conditions and k-points as well as the calculation of simple properties like binding energies and equilibrium geometries of simple molecules and solids.

Every week a new topic is first introduced in a lecture. This is followed by a “hands-on” computer exercise. After that, the students will present a related paper from recent scientific literature, if possible with in combination with further results computed by themselves.

After this course, the aforementioned “theoreticians' gibberish” is supposed to become a lot clearer. The students

- can describe the ideas behind the foundations of DFT

(Hohenberg-Kohn and Kohn-Sham theorems)

- will have an overview over commonly used exchange-correlation functionals and are able to categorize them

- can classify basis sets for both finite and periodic systems

- can describe and interpret the use of pseudo-potentials and k-points in (periodic) DFT calculations

- know how calculate binding energies of simple diatomic molecules, bond length and lattice constants

- can understand, summarize and classify density functional theory calculations employed in current literature

## Mode of instruction

Lectures and discussion meetings combined with computer exercises.

## Language

English

## Timetable

Schedule information can be found on the website of the programmes:

## Literature

The contents of this course can be found (e.g.) in

Kieron Burke and friends, The ABC of DFT, 2007, Chapters 1-10

The ABC of DFT

C.Fiolhais, F.Nogueira M.Marques (Eds), A Primer in Density Functional Theory, Springer 2013, Chapter 6: “A Tutorial on Density Functional Theory”,

A Tutorial on Density Functional Theory

In addition, ~10 articles from the primary literature are used.

## Examination

Active participation in the discussions following the presentation of scientific articles and computer exercises (10%)

Presentation by students (40%)

Written examination (50%)

## Contact Information

Information about the Lecturer

## Additional info

Presence at the lectures and discussion meetings is obligatory.