Quantum Chemistry - Lab (CM-QC-Lab)10 ECTS
(englische Bezeichnung: Quantum Chemistry - Lab)
(Prüfungsordnungsmodul: Quantum Chemistry laboratory)

Lectures:

• 1. Scientific Programming 1 (5 SWS/Winter term):
  • Quantum Chemistry - Lab / Scientific Programming (WS 2020/2021)
    (Praktikum, 5 SWS, Christian Neiß et al., time and place by agreement)
• 2. Scientific Programming 2 (5 SWS/Summer term):
  • Quantum Chemistry - Lab / Scientific Programming (SS 2021)
    (Vorlesung mit Übung, 5 SWS, Christian Neiß et al., Thu, 13:15 - 16:00)
• 3. Training in Applied Computational Chemistry (5 SWS/Winter or summer term):

  • Internship in one of the Theoretical Chemistry groups (Profs Görling, Imhof, B. Meyer, Zahn), time and place by agreement (Winter or summer term)

  • Training has to be taken only once: in winter or in summer term (time and place by agreement)

  • Training in Applied Computational Chemistry (WS 2020/2021)
    (Praktikum, 5 SWS, Anwesenheitspflicht, Andreas Görling et al., time and place by agreement (Winter or summer term))
  • Training in Applied Computational Chemistry (SS 2021)
    (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:

• Lab module within the Core module „Quantum Chemistry“ in M. Sc. Chemistry

• Lab module within the Compulsory Elective Module in M.Sc. Chemistry (if not chosen as Core module) or M. Sc. Molecular Science

Organisatorisches:

Please note:

• The core module "Quantum Chemistry" starts only in winter term!

• Students have to register for the module in their first semester (check registration periods)

• Registration / further information via StudOn
  

Weitere Informationen:

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:

1. 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 2021, 1. Wdh.: WS 2021/2022

1. Prüfer:

Andreas Görling