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

Lehrveranstaltungen:

• Quantum Chemistry - WS:

  Winter Term:
  1. Quantum Chemistry 1 (2V)
  2. Quantum Chemistry 1 Seminar (1S)
  

  • Quantum Chemistry 1 (WS 2021/2022)
    (Vorlesung mit Übung, Andreas Görling et al., Di, 10:00 - 11:00, H2 Egerlandstr.3, (außer Di 2.11.2021); Di, 8:15 - 10:00, H2 Egerlandstr.3; Blockveranstaltung 19.10.2021-26.10.2021 Di, 8:15 - 9:45, P 3.88; Einzeltermin am 2.11.2021, 11:30 - 12:30, H2 Egerlandstr.3)
• Quantum Chemistry - SS:

  Summer Term:
  3. Quantum Chemistry 2 (2V)
  4. Quantum Chemistry 2 Seminar (1S)

  • Quantum Chemistry 2 (SS 2022)
    (Vorlesung mit Übung, 3 SWS, Andreas Görling, Di, 14:15 - 16:45, P 3.88)

Empfohlene Voraussetzungen:

Required Qualifications:

• good knowledge of basic quantum mechanics: axioms of QM, application to simple systems (particle in a box, harmonic oscillator, rigid rotator)

• good knowledge in mathematics: differential calculus of functions of several variables, basic linear algebra

Inhalt:

• Introduction to modern methods and current research issues in the field of quantum and computer chemistry

• Hartree-Fock, DFT, Many Body Perturbation Theory

• Configuration Interaction, Second Quantization, Coupled Cluster

• TD-HF, TD-DFT, RPA
  

Lernziele und Kompetenzen:

Students ...

• obtain sound knowledge in basic and advanced methods of quantum chemistry

• are able to solve mathematical problems occurring in quantum chemistry

• are able to understand and assess scientific reports in the field of quantum chemistry
  

Literatur:

• Attila Szabo, Neil S. Ostlund: Modern Quantum Chemistry, Dover 1996

• Frank Jensen: Introduction to Computational Chemistry, Wiley 2017 (3rd ed.)

• Ira N. Levine: Quantum Chemistry, Pearson 2016 (7th ed.)
  

Bemerkung:

Module compatibility:

• Lecture module within the Core module „Quantum Chemistry“ in M. Sc. Chemistry (students of M.Sc. Chemistry have to choose 2 Core Modules out of 4: Inorganic, Organic, Physical and Quantum Chemistry)

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

Organisatorisches:

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

• Students have to register for this module (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)

Studien-/Prüfungsleistungen:

Quantum Chemistry (Prüfungsnummer: 65071)

Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 30, benotet, 10 ECTS

Anteil an der Berechnung der Modulnote: 100.0 %

weitere Erläuterungen:
O30 (PL): Oral Examination (30 minutes) or alternative examination according to FAU Corona Statutes!

Prüfungssprache: Englisch

Erstablegung: SS 2022, 1. Wdh.: WS 2022/2023

1. Prüfer:

Andreas Görling

Ort: P 3.88 (Egerlandstr. 3)