Lecture: Theoretical Concepts and Simulation - Details
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Lehrveranstaltung wird in Präsenz abgehalten.

General information

Course name Lecture: Theoretical Concepts and Simulation
Semester WS 2023/24
Current number of participants 19
Home institute Computational Biology
Courses type Lecture in category Teaching
First date Wednesday, 18.10.2023 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.
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).

Rooms and times

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

Module assignments


- 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.