## Admission requirements

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

For students with a BSc in MST with a major in chemistry/materials, students with a BSc in Physics or equivalent. Students should have basic knowledge of quantum mechanics (Schrödinger equation, wave functions, H atom, quantum numbers, variational principle) and linear algebra (matrices, eigenvalues and eigenvectors).

## 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 course 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 basic properties like binding energies and equilibrium geometries of simple molecules and solids. New topics are first introduced by a lecture. This is followed by a 'hands-on' computer exercise. After that, the students will present a related paper from recent scientific literature focus on density function theory.

## Course objectives

After this course the students are able to

describe the ideas behind the foundations of DFT (Hohenberg-Kohn and Kohn-Sham theorems)

recognize commonly used exchange-correlation functionals and categorize them

explain how the Kohn-Sham equations are discretized on computers when going from atoms to molecules classify concomitant basis sets

describe the treatment of core and valence electrons as well as the use of k-points in periodic systems

understand, present (if applicable – see modes of examination below) and critically examine density functional theory calculations employed in current literature

name opportunities and challenges of DFT-based modeling in industrial and academic research

## Timetable

Schedule information can be found on the website of the programmes. Assignment deadlines are communicated via Brightspace.

## Mode of instruction

Lectures and discussion meetings combined with computer exercises.

## Assessment method

Reports for computer exercises (30%), presentation by students (30%), written examination (40%).

Depending on the number of participating students and/or technical shortcomings related to the computer exercises and/or corona-related measures, this might be modified to:

a) Reports on computer exercises (50%), written examination (50%).

b) Presentation by students (50%), written examination (50%).

c) Written examination (100%).

Together with the students a schedule is set during the first week of the lecture.

Computer exercises and presentations can neither be done at any other time than scheduled nor can they be retaken. A single retake covering all of the material of the course will be possible (100%).

Presence at the lectures and discussion meetings is obligatory.

Lectures and student presentations may be held online if necessitated by corona measures. Changes to the assessment method due to such measures will be announced via Brightspace a minimum of 10 working days before the originally scheduled exam date.

## Reading list

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 DFT-related articles from (recent) primary literature are used.

## Registration

Register for this course via uSis

## Contact

Dr. Jörg Meyer, Dr. Katharina Doblhoff-Dier

## Remarks

Students need to make use of their own computers for the computer exercises (Windows or MacOS).

According to OER article 4.8, students are entitled to view their marked examination for a period of 30 days following the publication of the results of a written examination. Students should contact the lecturer to make an appointment for such an inspection session.