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09.12.2022 22:43:24
Lecture: 5.04.4571 Density-functional theory - Details
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General information

Course name Lecture: 5.04.4571 Density-functional theory
Subtitle Schwerpunkt: Theoretische Physik
Course number 5.04.4571
Semester WiSe22/23
Current number of participants 11
expected number of participants 20
Home institute Institute of Physics
Courses type Lecture in category Teaching
Next date Wed., 14.12.2022 14:15 - 15:45, Room: W16A 104
Type/Form V
Learning organisation Topics of the lectures:
• The many-body problem and the Hartree-Fock approximation
• Periodic solids and electronic bands: A review
• Uniform electron gas
• Hohenberg-Kohn theorems and Thomas-Fermi-Dirac approximation
• The Kohn-Sham equations
• Exchange-correlation functionals
Topics of the hands-on tutorials:
• DFT calculations: Set-up and visualization
• Basic output of a DFT calculation: total energy, band structure, and density of states
• Structure optimization with DFT
• Approximations for exchange-correlation functionals
Examination:
An oral exam is foreseen. The candidate will present the results of an assigned DFT calculation and answer
Lehrsprache englisch
Miscellanea Recommended books:
• Richard Martin, Electronic Structure, Cambridge University Press (2004)
• Friedhelm Bechstedt, Many-body approach to electronic excitations, Springer (2015)
• Feliciano Giustino, Materials modelling using density functional theory, Oxford University Press (2014).
ECTS points 6

Course location / Course dates

W16A 104 Wed.. 14:15 - 15:45 (14x)
Fri.. 08:15 - 09:45 (13x)

Comment/Description

Description: The objective of this class is to introduce students to ab initio methods for electronic-structure calculations based on density-functional theory (DFT). The topics will be approached from the viewpoint of condensed-matter physics. In the first part of the semester, theoretical lectures will be accompanied by exercise sessions. The last few weeks of the term will be exclusively dedicated to hand-on tutorials. At the end of this course, participants are expected to be familiar with the theoretical foundation of DFT, to be able to perform a DFT calculation with good control of the given approximations, and to know how to interpret the outcoming results.
The course as a whole (theoretical lectures, exercises, and hands-on tutorials) can be offered in presence, in digital form, or even in a mixed regime, depending on the circumstances and on the students’ needs.
The course is addressed to Master’s students in theoretical physics. However, Master’s students in experimental physics, doctoral students in all specializations, and Bachelor’s students who are interested in (computational) electronic-structure theory are very welcome to participate. Good knowledge of quantum mechanics is the only prerequisite to attend this class.