529-0474-00L  Quantum Chemistry

SemesterSpring Semester 2021
LecturersM. Reiher, T. Weymuth
Periodicityyearly recurring course
Language of instructionGerman



Courses

NumberTitleHoursLecturers
529-0474-00 GQuantenchemie
Vorlesung: Mi 14-16
Übungen: Mi 16-17
3 hrs
Wed14-16HCI J 7 »
16-17HCI D 8 »
M. Reiher, T. Weymuth

Catalogue data

AbstractIntroduction 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.
ObjectiveNowadays, 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).
ContentBasic 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 notesHand-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_2021.html
LiteratureTextbooks 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 / NoticeBasic knowledge in quantum mechanics (e.g. through course physical chemistry III - quantum mechanics) required

Performance assessment

Performance assessment information (valid until the course unit is held again)
Performance assessment as a semester course
ECTS credits6 credits
ExaminersT. Weymuth, M. Reiher
Typesession examination
Language of examinationGerman
RepetitionThe performance assessment is offered every session. Repetition possible without re-enrolling for the course unit.
Mode of examinationoral 30 minutes
This information can be updated until the beginning of the semester; information on the examination timetable is binding.

Learning materials

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Only public learning materials are listed.

Groups

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Restrictions

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Offered in

ProgrammeSectionType
Chemistry BachelorComputational ChemistryWInformation
Doctoral Department of Chemistry and Applied BiosciencesDoctoral Studies in Physical ChemistryWInformation
Mathematics MasterQuantum ChemistryWInformation
Computational Science and Engineering BachelorChemistryWInformation
Computational Science and Engineering MasterChemistryWInformation
Computational Science and Engineering MasterPhysicsWInformation