Quantum Chemistry - Lab (CM-QC-Lab)10 ECTS (englische Bezeichnung: Quantum Chemistry - Lab)
Modulverantwortliche/r: Andreas Görling Lehrende:
Andreas Görling, Christian Neiß, Petra Imhof, Bernd Meyer, Dirk Zahn
Startsemester: |
WS 2021/2022 | Dauer: |
2 Semester | Turnus: |
jährlich (WS) |
Präsenzzeit: |
225 Std. | Eigenstudium: |
75 Std. | Sprache: |
Englisch |
Lehrveranstaltungen:
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- 1. Scientific Programming 1 (5 SWS/Winter term):
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Quantum Chemistry - Lab / Scientific Programming (WS 2021/2022)
(Seminar, 5 SWS, Christian Neiß et al., Do, 13:15 - 17:00, CCC 2.202a)
- 2. Scientific Programming 2 (5 SWS/Summer term):
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Quantum Chemistry - Lab / Scientific Programming (SS 2022)
(Seminar, 5 SWS, Christian Neiß et al., Do, 13:15 - 17:00, CCC 2.202a)
- 3. Training in Applied Computational Chemistry (5 SWS/Winter or summer term):
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Training in Applied Computational Chemistry (WS 2021/2022)
(Praktikum, 5 SWS, Anwesenheitspflicht, Andreas Görling et al., time and place by agreement (Winter or summer term))
-
Training in Applied Computational Chemistry (SS 2022)
(Praktikum, 5 SWS, Anwesenheitspflicht, Andreas Görling et al., time and place by agreement (Winter or summer term))
Inhalt:
- Operating system Linux for high-performance computing (HPC)
Scientific programming in Fortran and Python
Using numerical and mathematical libraries/modules
Introduction to parallel computing
Exercises
Programming project
Training in applied computational chemistry
Lernziele und Kompetenzen:
Students ....
get familiar with Linux as operating system for HPC
are able to create computer programs for scientific purposes
can use numerical and mathematical libraries/modules in home-made programs
obtain knowledge about basic parallelization paradigms
apply quantum chemical methods to scientific questions under guidance
Literatur:
- Stephen J. Chapman: Fortran for Scientists and Engineers, McGraw Hill 2017 (4th ed.)
Bernd Klein: Einführung in Python 3, Hanser 2017 (3rd ed.)
Stefan Gerlach: Computerphysik, Springer Spektrum 2019 (2nd ed.)
Bemerkung:
Module compatibility:
Organisatorisches:
Please note:
The core module "Quantum Chemistry" starts only in winter term!
Students have to register for the module
Registration / further information via StudOn
Weitere Informationen:
www: https://www.studon.fau.de/crs3274706.html
Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan: Das Modul ist im Kontext der folgenden Studienfächer/Vertiefungsrichtungen verwendbar:
- Molecular Science (Master of Science): ab 1. Semester
(Po-Vers. 2020w | NatFak | Molecular Science (Master of Science) | Compulsory elective module | Quantum Chemistry | Quantum Chemistry laboratory)
Studien-/Prüfungsleistungen:
Quantum Chemistry Laboratory (Prüfungsnummer: 65081)
- Prüfungsleistung, Praktikumsleistung, benotet, 10 ECTS
- Anteil an der Berechnung der Modulnote: 100.0 %
- weitere Erläuterungen:
Graded Lab Protocol: Successful implementation of the programming project (working program) including Lab report (ca. 5 pages)
Grading procedure: 100% Graded Computer Program
- Prüfungssprache: Englisch
- Erstablegung: SS 2022, 1. Wdh.: WS 2022/2023
1. Prüfer: | Andreas Görling |
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