KVL / Klausuren / MAP 1.HS: 13.04  2.HS: 25.05  Zw.Sem.: 18.07  Beginn WS: 10.10

4020150042 Hands-on tutorial on density-functional theory (2. HS)  VVZ 

TU
Do 9-11
wöch. NEW 15 1'427 (24) Caterina Cocchi

Digital- & Präsenz-basierter Kurs

Voraussetzungen
Basics of solid-state physics.
Gliederung / Themen / Inhalte
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
Zugeordnete Module
P24
Umfang, Studienpunkte; Modulabschlussprüfung / Leistungsnachweis
0 SWS, 0 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
Sonstiges
The tutorial is meant to be a block seminar in the second part of the semester, which will take place in the computer pool.
Siehe auch:
http://www.exciting-code.org
executed on vlvz1 © IRZ Physik, Version 2019.1.1 vom 24.09.2019 Fullscreen