Allgemeine Informationen
Veranstaltungsname | Vorlesung: 5.04.4571 Density-functional theory |
Untertitel | Schwerpunkt: Theoretische Physik |
Veranstaltungsnummer | 5.04.4571 |
Semester | WiSe22/23 |
Aktuelle Anzahl der Teilnehmenden | 11 |
erwartete Teilnehmendenanzahl | 20 |
Heimat-Einrichtung | Institut für Physik |
Veranstaltungstyp | Vorlesung in der Kategorie Lehre |
Erster Termin | Mittwoch, 19.10.2022 14:15 - 15:45, Ort: W16A 104 |
Art/Form | V |
Lernorganisation |
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 |
Sonstiges |
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-Punkte | 6 |