Density functional theory in solid state physics (DFT-FP)5 ECTS
(englische Bezeichnung: Density functional theory in solid state physics)
(Prüfungsordnungsmodul: Density functional theory in solid state physics)

Lehrveranstaltungen:

• • Density functional theory in solid state physics
    (Vorlesung mit Übung, 3 SWS, Roland Gillen, Mo, 16:00 - 18:00, SR 00.103)

Empfohlene Voraussetzungen:

• Basic knowledge of solid state physics

Inhalt:

The module gives an introduction to density functional theory and related methods and to applications in solid state physics. This will be complemented by hands-on tutorials using the Quantum Espresso DFT code. The following topics will be addressed:

• Problem with quantum-mechanical approaches for condensed matter systems

• Introduction of Density Functional Theory

• Kohn-Sham ansatz and alternatives

• Exchange-correlation approximations

• Practical considerations for DFT: parameters, basis sets, pseudopotentials

• Application of DFT to the properties of 1D, 2D and 3D crystalline materials: electronic structure, phonons, magnetism, transport properties etc.

• Time-dependent DFT

Lernziele und Kompetenzen:

Students

• acquire hands-on experience in applying modern ab initio computational methods to the simulation of realistic materials

• explain the relevant topics of the lecture
  

Literatur:

• Electronic structure: Basic Theory and Practical Methods, by Richard Martin

• Density Functional Theory: A Practical Introduction, by David Sholl

• The ABC of DFT, by Kieron Burke

• A Primer in Density Functional Theory, edited by C. Fiolhais
  

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:

1. Physik (Bachelor of Science)
   (Po-Vers. 2020w | NatFak | Physik (Bachelor of Science) | Gesamtkonto | Physikalische Wahlfächer | Density functional theory in solid state physics)

Studien-/Prüfungsleistungen:

Density functional theory in solid state physics (Prüfungsnummer: 71841)

Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 30, benotet, 5 ECTS

Anteil an der Berechnung der Modulnote: 100.0 %

Prüfungssprache: Englisch

Erstablegung: WS 2021/2022, 1. Wdh.: WS 2021/2022 (nur für Wiederholer)

1. Prüfer:

Roland Gillen