4020150042 Hands-on tutorial on density-functional theory
(2nd HS)
Digital- & Präsenz-basierter Kurs
- classroom language
- DE
- requirements
- Basics of solid-state physics.
- structure / topics / contents
- The purpose of this hands-on tutorial is to learn the basic elements of density-functional theory calculations. The all-electron full-potential code exciting, developed in house within the AG Draxl, will be used.
The main topics are:
1. Getting started
2. Electronic structure calculations
3. Structure optimization
4. Calculations on simple molecules
5. Exchange-correlation functionals
6. Phonons and thermal properties
7. Elastic properties
8. Magnetic properties
9. Time-dependent density-functional theory
10. Electronic structure from GW
11. Bethe-Salpeter equation
12. Raman scattering
- assigned modules
-
P24
- amount, credit points; Exam / major course assessment
- 0 SWS, 0 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
- other
- The tutorial is meant to be a block seminar in the second part of the semester, which will take place in the computer pool.