Suchergebnis: Katalogdaten im Herbstsemester 2016

Rechnergestützte Wissenschaften Master Information
Vertiefungsgebiete
Chemie
NummerTitelTypECTSUmfangDozierende
529-0004-00LComputer Simulation in Chemistry, Biology and Physics Belegung eingeschränkt - Details anzeigen W7 KP4GP. H. Hünenberger
KurzbeschreibungMolecular models, Force fields, Boundary conditions, Electrostatic interactions, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems. Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation.

For more information: Link
LernzielIntroduction to computer simulation of (bio)molecular systems, development of skills to carry out and interpret computer simulations of biomolecular systems.
InhaltMolecular models, Force fields, Spatial boundary conditions, Calculation of Coulomb forces, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems. Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation.
SkriptAvailable (copies of powerpoint slides distributed before each lecture)
LiteraturSee: Link
Voraussetzungen / BesonderesSince the exercises on the computer do convey and test essentially different skills as those being conveyed during the lectures and tested at the oral exam, the results of the exercises are taken into account when evaluating the results of the exam.

For more information about the lecture: Link
529-0003-00LAdvanced Quantum ChemistryW7 KP3GM. Reiher, S. Knecht
KurzbeschreibungAdvanced, 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
LernzielThe 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.
Inhalt1) 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
SkriptA set of detailed lecture notes will be provided, which will cover the whole course.
Literatur1) 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
Link
5) K. H. Marti, M. Reiher, New Electron Correlation Theories for Transition Metal Chemistry, Phys. Chem. Chem. Phys. 13 (2011) 6750
Link
6) K.H. Marti, M. Reiher, The Density Matrix Renormalization Group Algorithm in Quantum Chemistry, Z. Phys. Chem. 224 (2010) 583
Link
7) E. Mátyus, J. Hutter, U. Müller-Herold, M. Reiher, On the emergence of molecular structure, Phys. Rev. A 83 2011, 052512
Link

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
Voraussetzungen / BesonderesStrongly recommended (preparatory) courses are: quantum mechanics and quantum chemistry
401-5940-00LSeminar in Chemistry for CSEW4 KP2SP. H. Hünenberger, M. Reiher
KurzbeschreibungThe 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: Link
Lernziel
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