Vorlesung: Computational Physics and Materials Science - Details

Vorlesung: Computational Physics and Materials Science - Details

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Veranstaltungsname Vorlesung: Computational Physics and Materials Science
Semester SS 2026
Aktuelle Anzahl der Teilnehmenden 5
Heimat-Einrichtung Lehrstuhl für Theoretische Physik I
Veranstaltungstyp Vorlesung in der Kategorie Lehre
Nächster Termin Montag, 13.04.2026 10:00 - 11:30, Ort: (1005 T)
Leistungsnachweis In the last weeks of the lecture time, students will work individually on their own projects. In the last week of the lectures, oral presentations on these projects will be given and afterwards a report of 10 to 15 pages will be handed in.
Veranstaltung findet in Präsenz statt / hat Präsenz-Bestandteile Ja
Hauptunterrichtssprache englisch
Literaturhinweise For the first numerical part, books like the following are recommended:
R. H. Landau, M. J. Paez, C. Bordeianu, Computational Physics: Problem Solving with Python (Wiley-VCH 2015).
W. H. Press et al., Numerical Recipes (Cambridge University Press) [available online at http://numerical.recipes/].

For the second part on molecular modeling, the following books are recommended:
J. H. Jensen, Molecular Modeling Basics (CRC Press 2010).
James B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian, Inc. 2015).

For the third part, introductions to density functional theory with a focus on solid-state systems can be recommended, e.g.:
E. Engel, R. M. Dreizler, Density Functional Theory, (Springer-Verlag 2011)

Räume und Zeiten

(1005 T)
Montag: 10:00 - 11:30, wöchentlich (13x)
(448 S)
Montag: 12:15 - 13:45, wöchentlich (13x)
(288 S)
Donnerstag: 14:00 - 15:30, wöchentlich (12x)

Modulzuordnungen

Kommentar/Beschreibung

- Dates

Lectures: (C. Wiebeler)
Monday, 10:00-11:30, T-1005
Thursday, 14:00-15:30, S-288

Exercise/Tutorial: (J. Weiser)
Monday. 12:15-13:45, S-448

- Digicampus Registration: It is sufficient to be registered for the lecture. A separate registration for the project part is not required.

- Literature: See the recommendations further above.

Contents: The lecture can be divided into three parts. The first part on computational physics starts with an introduction into operating systems, programming languages and tools for data visualization. Then fundamental numerical methods like interpolation and integration will be covered. This part ends with numerically solving differential equations.

The other two parts focus on topics from materials science. The second part introduces concepts in molecular materials modeling. In the third part, the basics for electronic structure calculations of periodic systems will be covered.

The contents of the lecture will be applied in small projects during the exercises. Project works for the latter parts will be devoted to the simulation of material's properties with a focus on molecular spectroscopy.