Density Functional Theory in Practice (DIP)
Collegejaar:  20182019 

Studiegidsnummer:  4423DFTP6 (DIP) 
Docent(en): 

Voertaal:  Engels 
Blackboard:  Ja 
EC:  6 
Niveau:  500 
Periode:  Semester 1, Blok II, IV 
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Elective course in MSc Chemistry, MSc Chemistry  Energy & Sustainability, MSc Physics, MSc Life Science and Technology
Admission requirements
BSc in MST with a major in chemistry, BSc LST, or BSc 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 selfconsistency, basis sets and pseudopotentials, periodic boundary conditions and kpoints 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 “handson” 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 (HohenbergKohn and KohnSham theorems)
• recognize commonly used exchangecorrelation functionals and categorize them
• classify basis sets and explain the treatment of coreelectrons and the use of kpoints 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
• critically examine density functional theory calculations employed in current literature as well as name opportunities and challenges of DFTbased modeling in industrial and academic research
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
Kieron Burke and friends, The ABC of DFT, 2007, Chapters 110
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 DFTrelated articles from (recent) primary literature are used.
Examination
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.
Contact information
Additional info
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
Maakt deel uit van  Soort opleiding  Semester  Blok 

Life Science and Technology  Master  1  II 
Chemistry  Master  1  IV 