Markus Reiher: Katalogdaten im Frühjahrssemester 2023 |  |
| Name | Herr Prof. Dr. Markus Reiher |
| Lehrgebiet | Theoretische Chemie |
| Adresse | Inst. Mol. Phys. Wiss. ETH Zürich, HCI F 235 Vladimir-Prelog-Weg 1-5/10 8093 Zürich SWITZERLAND |
| Telefon | +41 44 633 43 08 |
| markus.reiher@phys.chem.ethz.ch | |
| Departement | Chemie und Angewandte Biowissenschaften |
| Beziehung | Ordentlicher Professor |
| Nummer | Titel | ECTS | Umfang | Dozierende | |||||||||||||||||||||||||||||||||||||||||||||||
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| 401-3667-23L | Case Studies Seminar (Spring Semester 2023)  | 3 KP | 2S | V. C. Gradinaru, R. Hiptmair, R. Käppeli, M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | In the CSE Case Studies Seminar invited speakers from ETH, from other universities as well as from industry give a talk on an applied topic. Beside of attending the scientific talks students are asked to give short presentations (10 minutes) on a published paper out of a list. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Inhalt | In the CSE Case Studies Seminar invited speakers from ETH, from other universities as well as from industry give a talk on an applied topic. Beside of attending the scientific talks students are asked to give short presentations (10 minutes) on a published paper out of a list (containing articles from, e.g., Nature, Science, Scientific American, etc.). If the underlying paper comprises more than 15 pages, two or three consecutive case studies presentations delivered by different students can be based on it. Consistency in layout, style, and contents of those presentations is expected. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Voraussetzungen / Besonderes | The talks ar in presence only (no zoom)! Student talks are in parallel sessions in the two rooms, the invited talks take place in the larger lecture hall. 75% attendance and a short presentation on a published paper out of a list or on some own project are mandatory. Students have to register their presentations online until the second Wednesday of the semester on https://rw.ethz.ch/the-programme/case-studies.html The student talks will be grouped by subject, so we'll decide the actual dates of the individual talks. Students that realize that they will not fulfill this criteria have to contact the teaching staff or de-register before the end of semester from the Seminar if they want to avoid a "Fail" in their documents. Later de-registrations will not be considered. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Kompetenzen |
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| 401-5940-00L | Seminar in Chemistry for CSE | 4 KP | 2S | P. H. Hünenberger, M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | The student will carry out a literature study on a topic of his or her liking or suggested by the supervisor in the area of computer simulation in chemistry, the results of which are to be presented both orally and in written form. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 529-0474-00L | Quantenchemie | 6 KP | 3G | M. Reiher, J. P. Unsleber, T. Weymuth | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | Einführung in Konzepte der Elektronenstruktur-Theorie und in die Methoden der numerischen Quantenchemie; begleitende Übungen mit Papier und Bleistift, sowie Anleitungen zu praktischen Berechnungen mit Quantenchemie-Programmen am Computer. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | Chemie kann inzwischen vollständig am Computer betrieben werden, eine intellektuelle Leistung, für die 1998 der Nobelpreis an Pople und Kohn verliehen wurde. Diese Vorlesung zeigt, wie das geht. Erarbeitet wird dabei die Vielteilchen-Quantentheorie von Mehrelektronensystemen (Atome und Moleküle) und ihre Implementierung in Computerprogramme. Es soll ein vollständiges Bild der Quantenchemie vermittelt werden, das alles Rüstzeug zur Verfügung stellt, um selbst solche Berechnungen durchführen zu können (sei es begleitend zum Experiment oder als Start in eine Vertiefung dieser Theorie). | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Inhalt | Grundlegende Konzepte der Vielteilchen-Quantenmechanik. Entwicklung der Mehrelektronentheorie für Atome und Moleküle; beginnend bei der harmonischen Näherung für das Kern-Problem und bei der Hartree-Fock-Theorie für das elektronische Problem über Moeller-Plesset-Störungstheorie und Konfigurationswechselwirkung zu Coupled-Cluster und Multikonfigurationsverfahren. Dichtefunktionaltheorie. Verwendung quantenchemischer Software und Problemlösungen mit dem Computer. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Skript | Ein Skript zu allen Vorlesungsstunden wird zur Verfügung gestellt (die aufgearbeitete Theorie wird durch praktische Beispiele kontinuierlich begleitet). Sämtliche Informationen zur Vorlesung, sowie die links zum Online-Streaming werden auf dieser Webseite bekanntgegeben: https://reiher.ethz.ch/courses-and-seminars/exercises/QC_2023.html | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Literatur | Lehrbücher: F.L. Pilar, Elementary Quantum Chemistry, Dover Publications I.N. Levine, Quantum Chemistry, Prentice Hall Hartree-Fock in Basisdarstellung: A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill Bücher zur Computerchemie: F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons C.J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Voraussetzungen / Besonderes | Voraussetzungen: einführende Vorlesung in Quantenmechanik (z.B. Physikalische Chemie III: Quantenmechanik) | ||||||||||||||||||||||||||||||||||||||||||||||||||
| 529-0479-00L | Theoretical Chemistry, Molecular Spectroscopy and Dynamics | 1 KP | 2S | F. Merkt, M. Reiher, J. Richardson, R. Signorell, H. J. Wörner | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | Seminar on theoretical chemistry, molecular spectroscopy and dynamics (research seminar) | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | Seminar on theoretical chemistry, molecular spectroscopy and dynamics (research seminar) | ||||||||||||||||||||||||||||||||||||||||||||||||||
| 529-0490-00L | Special Topics in Theoretical Chemistry | 0 KP | 1S | M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | Weekly seminar programme on special topics in theoretical and quantum chemistry. Talks delivered by PhD students and PostDocs. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | advanced course for PhD students and other co-workers | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Inhalt | depends on state of the art in research | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Skript | none | ||||||||||||||||||||||||||||||||||||||||||||||||||
| 529-0491-00L | Seminar in Computational Chemistry C4 | 0 KP | 2S | M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | Research seminar with invited lecturers | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | Research seminar with invited lecturers | ||||||||||||||||||||||||||||||||||||||||||||||||||
| 529-0499-00L | Physical Chemistry | 0 KP | 1K | G. Jeschke, A. Barnes, M. Ernst, P. H. Hünenberger, F. Merkt, M. Reiher, J. Richardson, R. Riek, S. Riniker, T. Schmidt, R. Signorell, H. J. Wörner | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | Seminar series covering current developments in Physical Chemistry | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | Discussing current developments in Physical Chemistry | ||||||||||||||||||||||||||||||||||||||||||||||||||
| 529-0809-00L | Theoretical Chemistry Seminar | 0 KP | 2S | M. Reiher, J. Richardson | |||||||||||||||||||||||||||||||||||||||||||||||
| Kurzbeschreibung | Seminar on recent developments in Theoretical Chemistry presented by guest speakers. | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Lernziel | Doktorats- und Mitarbeiterschulung | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Inhalt | Variiert nach aktuellem Stand der Forschung | ||||||||||||||||||||||||||||||||||||||||||||||||||
| Literatur | Will be announced on http://www.reiher.ethz.ch/courses-and-seminars/theoretical-chemistry.html | ||||||||||||||||||||||||||||||||||||||||||||||||||