Lecture: Theoretical Concepts and Simulation - Details

General information

Course name	Lecture: Theoretical Concepts and Simulation
Semester	WS 2024/25
Current number of participants	9
Home institute	Computational Biology
Courses type	Lecture in category Teaching
Next date	Wednesday, 16.10.2024 10:00 - 11:30, Room: (1003 T)
Performance record	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	Yes
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).

Lecturers

• Dr.rer.nat. Christian Wiebeler

Tutor

• Jonas Weiser

Rooms and times

(1003 T)

Wednesday: 10:00 - 11:30, weekly (15x)

(448 S)

Wednesday: 12:15 - 13:45, weekly (15x)

Fields of study

• Mathematisch-Naturwissenschaftlich-Technische Fakultät > Institut für Physik

Module assignments

• Materials Science and Engineering Master Materials Science and Engineering, 5. Version valid from WS 2024/25 > 5 Additional Elective > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
• Materials Science and Engineering Master Materials Science and Engineering, 5. Version valid from WS 2024/25 > FMI 3 Digital Materials and Technologies > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
• Advanced Functional Materials - FAME Master Advanced Functional Materials (FAME), 11. Version valid from WS 2024/25 > 4 Materials Science - Elective Topic - Physics of Materials > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
• Materials Science Master Program Materials Science (PO 2016), 16. Version valid from WS 2024/25 > 5 Materials Science Elective Topic (PO16) > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation
• Austauschstudium - MNTF Austauschstudium MNTF, 5. Version valid from WS 2024/25 > 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, 5. Version valid from WS 2024/25 > 3 Digital Materials and Technologies > PHM-0174 - Theoretical Concepts and Simulation > Theoretical Concepts and Simulation

Comment/Description

- Dates

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

Project work: (J. Weiser)
Mi. 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: This lecture can be divided 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. These contents of the lectures are applied in small projects.

The second part introduces concepts in atomistic materials modeling. Project works for this part will be devoted to the simulation of material's properties with a focus on molecular spectroscopy.