Allgemeine Informationen

Veranstaltungsname	Vorlesung: Theoretical Concepts and Simulation
Semester	WS 2023/24
Aktuelle Anzahl der Teilnehmenden	20
Heimat-Einrichtung	Computational Biology
Veranstaltungstyp	Vorlesung in der Kategorie Lehre
Erster Termin	Mittwoch, 18.10.2023 10:00 - 11:30, Ort: (1003 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.
Online/Digitale Veranstaltung	Veranstaltung wird in Präsenz abgehalten.
Hauptunterrichtssprache	deutsch
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).

Lehrende

Dr.rer.nat. Christian Wiebeler

Räume und Zeiten

(1003 T): Mittwoch: 10:00 - 11:30, wöchentlich (14x)
(448 S): Mittwoch: 12:15 - 13:45, wöchentlich (14x)

Studienbereiche

Mathematisch-Naturwissenschaftlich-Technische Fakultät > Institut für Physik

Modulzuordnungen

Materials Science and Engineering Master Materials Science and Engineering, 3. Version (WS 2023/24) > 3 Digital Materials and Technologies > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
Materials Science Master Program Materials Science (PO 2016), 14. Version (WS 2023/24) > 5 Materials Science Elective Topic (PO16) > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
Austauschstudium - MNTF Austauschstudium MNTF, 3. Version (WS 2023/24) > Mathematisch-Naturwissenschaftlich-Technische Fakultät - Master Level > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
Materials Science and Engineering Master Materials Science and Engineering, 3. Version (WS 2023/24) > 5 Additional Elective > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
Materials Science Master Program Materials Science, 13. Version (SS 2023 - WS 2023/24) > 5 Materials Science Elective Topic (PO13) > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
Advanced Functional Materials - FAME Master Advanced Functional Materials (FAME), 10. Version (SS 2023 - SS 2024) > 4 Materials Science - Elective Topic - Physics of Materials > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
Materials Science and Engineering Master Materials Science and Engineering, 3. Version (WS 2023/24) > FMI 3 Digital Materials and Technologies > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation

Kommentar/Beschreibung

- Dates

Lecture: (C. Wiebeler)
Mi. 10:00-11:30, T-1003

Project work: (C. Wiebeler)
Mi. 12:15-13:45, S-448

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

- Literature: See the recommendations further above.

Contents: This lecture can be divide into two parts. The first part 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 first part ends with numerically solving ordinary differential equations. The second part starts with introducing concepts in atomistic materials modeling. After that, the simulation of material's properties will be discussed with a focus on molecular spectroscopy.
These contents of the lectures are applied in small projects.