Density Functional Theory in Practice (DIP)
Collegejaar:  20172018 

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

Voertaal:  Engels 
Blackboard:  Ja 
EC:  6 
Niveau:  500 
Periode:  Semester 1, Blok II 
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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
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 with in combination with further results computed by themselves.
After this course 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
• will have an overview of 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
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 oral examination (50%)
Contact information
Additional info
Presence at the lectures and discussion meetings is obligatory.
Maakt deel uit van  Soort opleiding  Semester  Blok 

Chemistry  Master  1  II 
Life Science and Technology  Master  1  II 