Density Functional Theory in Practice
Collegejaar:  20162017 

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

Voertaal:  Engels 
Blackboard:  Ja 
EC:  6 
Niveau:  500 
Periode:  — 
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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 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 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
(HohenbergKohn and KohnSham theorems)
 will have an overview over commonly used exchangecorrelation functionals and are able to categorize them
 can classify basis sets for both finite and periodic systems
 can describe and interpret the use of pseudopotentials and kpoints 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 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
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.