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Theory (MSM-ME2)15 ECTS (englische Bezeichnung: Theory)
Modulverantwortliche/r: Andreas Görling Lehrende:
Andreas Görling, Bernd Meyer, Andreas Heßelmann, Wolfgang Hieringer
Start semester: |
WS 2019/2020 | Duration: |
2 semester | Cycle: |
halbjährlich (WS+SS) |
Präsenzzeit: |
210 Std. | Eigenstudium: |
240 Std. | Language: |
Englisch |
Lectures:
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- A. Quantum Chemistry-I (2L/1S)
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Quantum Chemistry I / Quantenchemie I (WS 2019/2020)
(Vorlesung, 2 SWS, Andreas Görling, Wed, 11:15 - 13:00, P 3.88)
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Quantum Chemistry I - Exercises / Übung zur Quantenchemie I (WS 2019/2020)
(Übung, 1 SWS, Jannis Erhard et al., Thu, 11:00 - 12:00, CCC 2.207, TH1.805)
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Quantum Chemistry II (SS 2020)
(Vorlesung, 2 SWS, Andreas Görling, Thu, 8:15 - 10:00, P 3.88)
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Quantum Chemistry II (Seminar) (SS 2020)
(Übung, 1 SWS, Andreas Görling et al., Fri, 10:00 - 11:00, CCC 2.207, TH1.805)
- B. Modeling of catalytic processes (2L/1S)
- C. Scientific programming (2LAB/1S)
Attendance in lab courses is compulsory!
- D. Handling of computer systems in science (2LAB/1S)
Attendance in lab courses is compulsory!
- E. Practical Training in Computer Chemistry (4LAB)
Attendance in lab courses is compulsory!
Inhalt:
A: Quantum Chemistry I:
Consolidation of the mathematical backgrounds in quantum chemistry, Hertree-Fock method, configuration interactions; density functional theory and its application to molecular systems B: Modeling of catalytic processes
Introduction to the theoretical concepts and methods to study catalytic processes: energetic, kinetics and dynamics of adsorbates, reactivity of surfaces; transition state theory, microkinetic modeling, kinetic Monte-Carlo techniques, molecular dynamics
C: Lab course:
Scientific programming using FORTRAN D: Lab course:
Introduction to Linux systems; E: Lab course:
application of modern modeling techniques to investigate molecular systems
Lernziele und Kompetenzen:
The students
get experience with advanced knowledge and techniques in theoretical chemistry
are able to utilize advanced computer-based techniques to model research related problems in the field of chemistry, biochemistry, catalysis and material science
learn to operate Linux-based and large-scale computing systems
are able to summarize and to interpret theoretical calculations in written form (lab report).
Organisatorisches:
Intended stage in the degree course: Mandatory Elective Module (Wahlpflichtmodul) or Elective Module (Wahlmodul), semester 1-3
Frequency of offer: Annually,
A: winter term
B: summer term
C: winter term
D: summer term
E: winter and summer term
Studien-/Prüfungsleistungen:
Theorie und Modellierung - Theory (Prüfungsnummer: 30802)
(englischer Titel: Theory and Modelling – Theory)
- Prüfungsleistung, schriftlich oder mündlich, benotet
- Anteil an der Berechnung der Modulnote: 10.0 %
- weitere Erläuterungen:
Assessment and examinations:
Oral examination (45 min) or alternative examination according to FAU Corona statutes!
- Prüfungssprache: Englisch
- Erstablegung: SS 2020, 1. Wdh.: WS 2020/2021
1. Prüfer: | Andreas Görling |
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