Teaching
The following lectures and courses have been given by J. Kästner and his coworkers at the University of Stuttgart.Current lecture: Molecular Quantum Mechanics: Slides, Contents
Comming lecture: Programming and Numerical Methods: Slides
Theoretische Chemie 1 (Basics of quantum mechanics and theory of the chemical bond)
in German or EnglishGoals: Students should understand the concept of quantum mechanics, know some approaches to solve Schrödinger's equation, and understand its solutions for analytic problems
Content: basic concepts of quantum mechanics (wave/particle dualism, uncertainty principle, wave function and observables), exact solutions of Schrödinger's equation (particle in a box, harmonic oscillator), angular momentum, hydrogen atom, variational principle; atomic configurations, Hund's rules, Born-Oppenheimer approximation, basis of quantum chemistry
Last time given: winter term 2009/10
Lecture Notes (only within the University of Stuttgart)
Theoretische Chemie 2 (Grundlagen der Quantenchemie / Computational Chemistry)
in German or EnglishGoals: Students should be able to perform, interpret, and analyze quantum chemical calculations.
Content: Repetition of quantum theory, Hartree-Fock, Density Functional Theory, Self-consistent Field, Basis Sets, Geometry optimization, Molecular dynamics (overview), Configuration Interaction method, Perturbation Theory, Coupled Cluster method, Semiempiric methods, Force fields
Last time given: summer term 2010
Lecture Notes (only within the University of Stuttgart)
Theoretische Chemie 3 (Ausgewählte Themen der Theoretischen Chemie)
in German or EnglishGoals: detailed understanding of special topics of theoretical chemistry. In the winter term 2010/11, DFT, wavefunction methods, and statistical thermodynamics will be covered.
Content: Density Functional Theory, Perturbation Theory, Coupled Cluster method, Methods of statistical thermodynamics to sample free-energy changes in molecular dynamics simulations
Last time given: winter term 2010/11
Lecture Notes (only within the University of Stuttgart)
Forschungspraktikum Theoretische Chemie
Possible topics for these student projects are available on request.Last time given: continuously
Numerische Methoden / Programming and Numerical Methods
Lecture and computer exercisesGoals: The students can: formulate mathematical methods in application-oriented form and implement them in programs; apply these methods to the analysis, modeling, and simulation of problems in chemistry and physics.
Content: Introduction into scientific programming, solution of linear systems of equations (application: e.g. least-squares fitting), solution of eigenvalue problems (application: e.g. harmonic oscillators, Hartree-Fock, Hückel-theory), interpolation and extrapolation of data, determination of stationary points (application: e.g. geometry optimization), numerical differentiation and integration (application: e.g. trajectories), solution of differential equations (kinetics), use of numeric libraries (BLAS, LAPACK), visualization
Last time given: summer term 2011, together with Judith Rommel
Lecture notes 2011 (only within the University of Stuttgart)
Current lecture notes (only within the University of Stuttgart)
Molecular Quantum Mechanics
Goals: The students:
- Understand the techniques used in quantum theory
- Can solve Schrödinger's equation for special one-dimensional problems
- Understand the quantization of the angular momentum and its additions
- Can derive and apply perturbation theory
- Know the consequences of relativity on quantum mechanical systems
- Can interpret band structures of periodic solid materials
- Are able to calculate reaction rates by using transition state theory
- Understand the basis of scattering theory
Content: Vector spaces, function spaces, and operators; operators and observables; one-dimensional potential problems, tunneling effect, bound and scattering-states. Angular momentum, creation- and destruction operators, eigenfunctions (spherical harmonics), addition of angular momentum, application of the algebra of the angular momentum in spectroscopy and dynamics. Time-dependent perturbation theory, interaction of electromagnetic radiation with molecules, intensities, Einstein- coefficients, oscillator strengths. Quantum statistics (bosons, fermions). Relativistic effects (scalar, spin-orbit coupling). Theory of the solid state: band structures, reciprocal space, conductors and semiconductors. Transition state theory. Wave packets, basis of scattering theory.
Last time given: winter term 2011/12
Slides (only within the University of Stuttgart), Contents
Numerical Methods and Their Application in Molecular Simulation on New Computer Architectures
SimTech Graduate School seminar. DetailsLast time given: winter term 2010/11, together with Judith Rommel