Admission requirements
Core course in MSc Chemistry - Energy & Sustainability. Elective course in MSc Chemistry, MSc Physics, MSc Life Science and Technology.
For students with a BSc in MST with a major in chemistry/materials, students with a BSc in Physics or equivalent. 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).
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 course 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 basic properties like binding energies and equilibrium geometries of simple molecules and solids. New topics are first introduced by a lecture. This is followed by a 'hands-on' computer exercise. After that, the students will present a related paper from recent scientific literature focus on density function theory.
Course objectives
After this course the students are able to
describe the ideas behind the foundations of DFT (Hohenberg-Kohn and Kohn-Sham theorems)
recognize commonly used exchange-correlation functionals and categorize them
explain how the Kohn-Sham equations are discretized on computers when going from atoms to molecules classify concomitant basis sets
describe the treatment of core and valence electrons as well as the use of k-points in periodic systems
understand and critically examine density functional theory calculations employed in current literature
name opportunities and challenges of DFT-based modeling in industrial and academic research
Timetable
Schedule information can be found on the website of the programmes.
You will find the timetables for all courses and degree programmes of Leiden University in the tool MyTimetable (login). Any teaching activities that you have sucessfully registered for in MyStudyMap will automatically be displayed in MyTimeTable. Any timetables that you add manually, will be saved and automatically displayed the next time you sign in.
MyTimetable allows you to integrate your timetable with your calendar apps such as Outlook, Google Calendar, Apple Calendar and other calendar apps on your smartphone. Any timetable changes will be automatically synced with your calendar. If you wish, you can also receive an email notification of the change. You can turn notifications on in ‘Settings’ (after login).
For more information, watch the video or go the the 'help-page' in MyTimetable.
Mode of instruction
Lectures and discussion meetings combined with computer exercises.
Assessment method
- Reports on computer exercises (50%), written examination (50%).
A minimum grade of 5.0 is required for both the computer exercise and the written examination.
If technical issues render the use of computer exercises impossible, the examination mode can be adjusted to a written examination (100%). If this is the case, this will be clearly communicated.
A schedule for the hand-in dates/times for the computer exercises will be posted on Brightspace. Computer exercises can not be retaken. Late hand-ins will not be considered. A single retake covering all of the material of the course will be possible (100%).
Reading list
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
Koch and Holthausen, A Chemist's Guide to Density Functional Theory, Wiley 2001; chapters 4-6 (book available in the library)
In addition, ~10 DFT-related articles from (recent) primary literature are used.
Registration
Every student has to register for courses with the enrollment tool MyStudyMap. There are two registration periods per year: registration for the fall semester opens in July and registration for the spring semester opens in December. Please see this page for more information.
Please note that it is compulsory to register your participation for every exam and retake. Not being registered for a course means that you are not allowed to participate in the final exam of the course.
Extensive FAQ's on MyStudymap can be found here.
Contact
Dr. Jörg Meyer, Dr. Katharina Doblhoff-Dier
Remarks
Students need to make use of their own computers for the computer exercises (Windows or MacOS).
Assignment deadlines are communicated via Brightspace.
According to OER article 4.8, students are entitled to view their marked examination for a period of 30 days following the publication of the results of a written examination. Students should contact the lecturer to make an appointment for such an inspection session.