Markus Reiher: Catalogue data in Autumn Semester 2016

Name Prof. Dr. Markus Reiher
FieldTheoretische Chemie
Address
Lab. für Physikalische Chemie
ETH Zürich, HCI F 235
Vladimir-Prelog-Weg 1-5/10
8093 Zürich
SWITZERLAND
Award: The Golden Owl
Telephone+41 44 633 43 08
E-mailmarkus.reiher@phys.chem.ethz.ch
DepartmentChemistry and Applied Biosciences
RelationshipFull Professor

NumberTitleECTSHoursLecturers
401-3667-66LCase Studies Seminar (Autumn Semester 2016)3 credits2SV. C. Gradinaru, R. Hiptmair, M. Reiher
AbstractIn 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
401-5940-00LSeminar in Chemistry for CSE4 credits2SP. H. Hünenberger, M. Reiher
AbstractThe 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.

For more information: www.csms.ethz.ch/education/RW
Objective
529-0003-00LAdvanced Quantum Chemistry7 credits3GM. Reiher, S. Knecht
AbstractAdvanced, but fundamental topics central to the understanding of theory in chemistry and for solving actual chemical problems with a computer.
Examples are:
* Operators derived from principles of relativistic quantum mechanics
* Relativistic effects + methods of relativistic quantum chemistry
* Open-shell molecules + spin-density functional theory
* New electron-correlation theories
ObjectiveThe aim of the course is to provide an in-depth knowledge of theory and method development in theoretical chemistry. It will be shown that this is necessary in order to be able to solve actual chemical problems on a computer with quantum chemical methods.

The relativistic re-derivation of all concepts known from (nonrelativistic) quantum mechanics and quantum-chemistry lectures will finally explain the form of all operators in the molecular Hamiltonian - usually postulated rather than deduced. From this, we derive operators needed for molecular spectroscopy (like those required by magnetic resonance spectroscopy). Implications of other assumptions in standard non-relativistic quantum chemistry shall be analyzed and understood, too. Examples are the Born-Oppenheimer approximation and the expansion of the electronic wave function in a set of pre-defined many-electron basis functions (Slater determinants). Overcoming these concepts, which are so natural to the theory of chemistry, will provide deeper insights into many-particle quantum mechanics. Also revisiting the workhorse of quantum chemistry, namely density functional theory, with an emphasis on open-shell electronic structures (radicals, transition-metal complexes) will contribute to this endeavor. It will be shown how these insights allow us to make more accurate predictions in chemistry in practice - at the frontier of research in theoretical chemistry.
Content1) Introductory lecture: basics of quantum mechanics and quantum chemistry
2) Einstein's special theory of relativity and the (classical) electromagnetic interaction of two charged particles
3) Klein-Gordon and Dirac equation; the Dirac hydrogen atom
4) Numerical methods based on the Dirac-Fock-Coulomb Hamiltonian, two-component and scalar relativistic Hamiltonians
5) Response theory and molecular properties, derivation of property operators, Breit-Pauli-Hamiltonian
6) Relativistic effects in chemistry and the emergence of spin
7) Spin in density functional theory
8) New electron-correlation theories: Tensor network and matrix product states, the density matrix renormalization group
9) Quantum chemistry without the Born-Oppenheimer approximation
Lecture notesA set of detailed lecture notes will be provided, which will cover the whole course.
Literature1) M. Reiher, A. Wolf, Relativistic Quantum Chemistry, Wiley-VCH, 2014, 2nd edition
2) F. Schwabl: Quantenmechanik für Fortgeschrittene (QM II), Springer-Verlag, 1997
[english version available: F. Schwabl, Advanced Quantum Mechanics]
3) R. McWeeny: Methods of Molecular Quantum Mechanics, Academic Press, 1992
4) C. R. Jacob, M. Reiher, Spin in Density-Functional Theory, Int. J. Quantum Chem. 112 (2012) 3661
http://onlinelibrary.wiley.com/doi/10.1002/qua.24309/abstract
5) K. H. Marti, M. Reiher, New Electron Correlation Theories for Transition Metal Chemistry, Phys. Chem. Chem. Phys. 13 (2011) 6750
http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp01883j
6) K.H. Marti, M. Reiher, The Density Matrix Renormalization Group Algorithm in Quantum Chemistry, Z. Phys. Chem. 224 (2010) 583
http://www.oldenbourg-link.com/doi/abs/10.1524/zpch.2010.6125
7) E. Mátyus, J. Hutter, U. Müller-Herold, M. Reiher, On the emergence of molecular structure, Phys. Rev. A 83 2011, 052512
http://pra.aps.org/abstract/PRA/v83/i5/e052512

Note also the standard textbooks:
A) A. Szabo, N.S. Ostlund. Verlag, Dover Publications
B) I. N. Levine, Quantum Chemistry, Pearson
C) T. Helgaker, P. Jorgensen, J. Olsen: Molecular Electronic-Structure Theory, Wiley, 2000
D) R.G. Parr, W. Yang: Density-Functional Theory of Atoms and Molecules, Oxford University Press, 1994
E) R.M. Dreizler, E.K.U. Gross: Density Functional Theory, Springer-Verlag, 1990
Prerequisites / NoticeStrongly recommended (preparatory) courses are: quantum mechanics and quantum chemistry
529-0470-00LLiterature Seminar in Theoretical Chemistry Information 0 credits2SM. Reiher
AbstractIn depth study of selected recent papers on theoretical chemistry
ObjectiveDoktorats- und Mitarbeiterschulung
ContentVariiert nach aktuellem Stand der Forschung
LiteratureWill be announced on www.reiher.ethz.ch/courses-and-seminars.html
529-0479-00LTheoretical Chemistry, Molecular Spectroscopy and Dynamics1 credit2SF. Merkt, M. Quack, M. Reiher, R. Signorell, H. J. Wörner
AbstractSeminar on theoretical chemistry, molecular spectroscopy and dynamics.
Objective
529-0483-AALStatistical Physics and Computer Simulation
Enrolment ONLY for MSc students with a decree declaring this course unit as an additional admission requirement.

Any other students (e.g. incoming exchange students, doctoral students) CANNOT enrol for this course unit.
4 credits9RM. Reiher
AbstractPrinciples and applications of statistical mechanics and equilibrium molecular dynamics, Monte Carlo simulation, Stochastic dynamics.
Exercises using a MD simulation program to generate ensembles and subsequently calculate ensemble averages.
ObjectiveIntroduction to statistical mechanics with the aid of computer simulation, development of skills to carry out statistical mechanical calculations using computers and interpret the results.
ContentPrinciples and applications of statistical mechanics and equilibrium molecular dynamics, Monte Carlo simulation, Stochastic dynamics.
Exercises using a MD simulation program to generate ensembles and subsequently calculate ensemble averages.
Lecture notesavailable
Literaturesee "Course Schedule"
Prerequisites / Noticeadditional information will be provided in the first lecture.
529-0490-00LSpecial Topics in Theoretical Chemistry Information 0 credits1SM. Reiher
AbstractWeekly seminar programme on special topics in theoretical and quantum chemistry. Talks delivered by PhD students and PostDocs as well as by external speakers.
Objectiveadvanced course for PhD students and postdoctoral fellows
Contentcurrent research topics in theoretical chemistry
Lecture notesnone
529-0491-00LSeminar in Computational Chemistry C40 credits2SH. P. Lüthi, P. H. Hünenberger, M. Reiher, S. Riniker
Abstract
Objective
529-0499-00LPhysical Chemistry1 credit1KB. H. Meier, G. Jeschke, F. Merkt, M. Quack, M. Reiher, R. Riek, S. Riniker, T. Schmidt, R. Signorell, H. J. Wörner
AbstractInstitute-Seminar covering current research Topics in Physical Chemistry
Objective