Name | Prof. Dr. Markus Reiher |

Field | Theoretische Chemie |

Address | Inst. Mol. Phys. Wiss. ETH Zürich, HCI F 235 Vladimir-Prelog-Weg 1-5/10 8093 Zürich SWITZERLAND |

Telephone | +41 44 633 43 08 |

markus.reiher@phys.chem.ethz.ch | |

Department | Chemistry and Applied Biosciences |

Relationship | Full Professor |

Number | Title | ECTS | Hours | Lecturers | |||||||||||||||||||||||||||||||||||||||||||||||
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401-3667-23L | Case Studies Seminar (Spring Semester 2023) | 3 credits | 2S | V. C. Gradinaru, R. Hiptmair, R. Käppeli, M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | 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. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | |||||||||||||||||||||||||||||||||||||||||||||||||||

Content | 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. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Prerequisites / Notice | 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. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Competencies |
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401-5940-00L | Seminar in Chemistry for CSE | 4 credits | 2S | P. H. Hünenberger, M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | 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. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | |||||||||||||||||||||||||||||||||||||||||||||||||||

529-0474-00L | Quantum Chemistry | 6 credits | 3G | M. Reiher, J. P. Unsleber, T. Weymuth | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | Introduction into the basic concepts of electronic structure theory and into numerical methods of quantum chemistry. Exercise classes are designed to deepen the theory; practical case studies using quantum chemical software to provide a 'hands-on' expertise in applying these methods. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | Nowadays, chemical research can be carried out in silico, an intellectual achievement for which Pople and Kohn have been awarded the Nobel prize of the year 1998. This lecture shows how that has been accomplished. It works out the many-particle theory of many-electron systems (atoms and molecules) and discusses its implementation into computer programs. A complete picture of quantum chemistry shall be provided that will allow students to carry out such calculations on molecules (for accompanying experimental work in the wet lab or as a basis for further study of the theory). | ||||||||||||||||||||||||||||||||||||||||||||||||||

Content | Basic concepts of many-particle quantum mechanics. Derivation of the many-electron theory for atoms and molecules; starting with the harmonic approximation for the nuclear problem and with Hartree-Fock theory for the electronic problem to Moeller-Plesset perturbation theory and configuration interaction and to coupled cluster and multi-configurational approaches. Density functional theory. Case studies using quantum mechanical software. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Lecture notes | Hand-outs in German will be provided for each lecture (they are supplemented by (computer) examples that continuously illustrate how the theory works). All information regarding this course, including links to the online streaming, will be available on this web page: https://reiher.ethz.ch/courses-and-seminars/exercises/QC_2023.html | ||||||||||||||||||||||||||||||||||||||||||||||||||

Literature | Textbooks on Quantum Chemistry: F.L. Pilar, Elementary Quantum Chemistry, Dover Publications I.N. Levine, Quantum Chemistry, Prentice Hall Hartree-Fock in basis set representation: A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill Textbooks on Computational Chemistry: F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons C.J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons | ||||||||||||||||||||||||||||||||||||||||||||||||||

Prerequisites / Notice | Basic knowledge in quantum mechanics (e.g. through course physical chemistry III - quantum mechanics) required | ||||||||||||||||||||||||||||||||||||||||||||||||||

529-0479-00L | Theoretical Chemistry, Molecular Spectroscopy and Dynamics | 1 credit | 2S | F. Merkt, M. Reiher, J. Richardson, R. Signorell, H. J. Wörner | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | Seminar on theoretical chemistry, molecular spectroscopy and dynamics (research seminar) | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | Seminar on theoretical chemistry, molecular spectroscopy and dynamics (research seminar) | ||||||||||||||||||||||||||||||||||||||||||||||||||

529-0490-00L | Special Topics in Theoretical Chemistry | 0 credits | 1S | M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | Weekly seminar programme on special topics in theoretical and quantum chemistry. Talks delivered by PhD students and PostDocs. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | advanced course for PhD students and other co-workers | ||||||||||||||||||||||||||||||||||||||||||||||||||

Content | depends on state of the art in research | ||||||||||||||||||||||||||||||||||||||||||||||||||

Lecture notes | none | ||||||||||||||||||||||||||||||||||||||||||||||||||

529-0491-00L | Seminar in Computational Chemistry C4 | 0 credits | 2S | M. Reiher | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | Research seminar with invited lecturers | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | Research seminar with invited lecturers | ||||||||||||||||||||||||||||||||||||||||||||||||||

529-0499-00L | Physical Chemistry | 0 credits | 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 | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | Seminar series covering current developments in Physical Chemistry | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | Discussing current developments in Physical Chemistry | ||||||||||||||||||||||||||||||||||||||||||||||||||

529-0809-00L | Theoretical Chemistry Seminar | 0 credits | 2S | M. Reiher, J. Richardson | |||||||||||||||||||||||||||||||||||||||||||||||

Abstract | Seminar on recent developments in Theoretical Chemistry presented by guest speakers. | ||||||||||||||||||||||||||||||||||||||||||||||||||

Objective | Doktorats- und Mitarbeiterschulung | ||||||||||||||||||||||||||||||||||||||||||||||||||

Content | Variiert nach aktuellem Stand der Forschung | ||||||||||||||||||||||||||||||||||||||||||||||||||

Literature | Will be announced on http://www.reiher.ethz.ch/courses-and-seminars/theoretical-chemistry.html |