Density Functional Theory in Practice
Elective course in MSc Chemistry, MSc Chemistry - Energy & Sustainability, MSc Physics, MSc Life Science and Technology
BSc in MST with a major in chemistry, BSc LST, or BSc Physics
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 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
• will have an overview of 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
In addition, ~10 articles from the primary literature are used.
Active participation in the discussions following the presentation of scientific articles and computer exercises (10%)
Presentation by students (40%)
Written oral examination (50%)
Presence at the lectures and discussion meetings is obligatory.