Elective course in MSc Chemistry, MSc Chemistry - Energy & Sustainability, MSc Physics, MSc Life Science and Technology
Students with a BSc in MST with a major in chemistry or students with a BSc in Physics have enough background knowledge for this course. Other 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).
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 in combination with results computed by themselves.
After this course the students are able to:
can describe the ideas behind the foundations of DFT (Hohenberg-Kohn and Kohn-Sham theorems)
recognize commonly used exchange-correlation functionals and categorize them
classify basis sets and explain the treatment of core-electrons and the use of k-points for finite and periodic systems
describe how to calculate lattice constants for solids as well as binding energies and bond lengths of molecules and characterize their bonding mechanisms
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
Mode of instruction
Lectures and discussion meetings combined with computer exercises.
Schedule information can be found on the website of the programmes:
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
G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, Journal of Computational Chemistry 22, 931 (2001). Chemistry with ADF
In addition, ~10 DFT-related articles from (recent) primary literature are used.
Presentation by students (30%), reports on computer exercises (30%), written examination (40%).
Depending on the number of participating students and/or technical shortcomings related to the computer exercises, this might be need to 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.
Presence at the lectures and discussion meetings is obligatory.
Students might need to make use of their own computers for the computer exercises.
A guest lecture in combination with a computer exercise is (usually) given by Prof. dr. Célia Fonseca Guerra