Course |
Short content |
Intended audience |
Preconditions |
Type^{1} |
Term |

TC IV, master module F4: MN-C-F-TC | configuration interaction, coupled cluster, perturbation theory, DFT | students of chemistry | bachelor of chemistry or TC I, TC II | LE,G | SS08 |

Object Orientation with C++ | programming paradigms, tools, concepts of OO, UML, design supportive material | graduate and Ph.D. students | L,G | SS08 | |

TC III, master module F4: MN-C-F-TC | quantum mechanics revisited, linear spaces, approximative methods, second quantization supportive material | students of chemistry | bachelor of chemistry or TC I, TC II | LE,G | WS07 |

Theoretical Chemistry | Selected problems of computational chemistry supportive material | students of chemistry | none | L,G | SS06, WS07, SS08 |

An object oriented integral and SCF program | Gaussian distributions, recursion relations, Obara-Saika scheme, code generation, index symmetry object design, abstract iterators | graduate and Ph.D. students | basic C++ and quantum chemistry | L,G | WS05 |

Computational chemistry^{2} |
Theoretical part^{3}: theoretical physics history, what is a partial differential equation?,
(very) basic quantum mechanics, function space, linear basis set expansion,
linear regressionfitting problemprojective solution of the Schrödinger
equation, many-body wave functions, mean field approach (SCF), correlation |
students of chemistry | none | L,G | WS05 |

Object oriented second quantization/parallel programming and communication | second quantization, simple objects: sum, product, SumOfProducts, kronecker, term, more complex objects: normal order, n-particle operators, cluster operator, exponentials, similarity transformation, streams, pipes, sockets, socket++-library, (non-)blocking IO, schedulers, clients/servers | graduate and Ph.D. students | basic C++ and quantum chemistry | L,G | SS05 |

Advanced Coupled Cluster Theory | normal order, particle-hole-formalism, Hamilton operator in particle-hole notation, (anti-)commutation rules, Wick's theorems, contractions, Hamilton operator in normal order, similarity transformations, BCH-expansion, operator ranks, derivation of the coupled cluster working equations, "connectedness", eigenvalue and residual form of CI-equations, coupled cluster fix point iteration, DIIS, scaling behavior, factorization, matrix formulation, diagrams and algebraic alternatives | graduate and Ph.D. students | basic C++ and quantum chemistry | L,E | WS04 |

Object Orientation in a Scientific Environment | motivation for object orientation (OO), what is OO?, overview programming languages and paradigms, level of abstraction, "forbidden" FORTRAN statements, the compilation cycle, why C++?, file types (source, header, objects, (dynamic) libraries, executables), GNU make, symbol tables, UNIX process memory layout, variables and types, type safeness, declarations and definitions, basic language elements, von Neumann architecture, memory and pointers, dynamic memory allocation, templates, classes (constructor, destructor, copying, assignment), encapsulation, access protection, example objects (Point, Rational), standard template library (STL) | graduate and Ph.D. students | programming basics | L,E | SS04 |

CI- and Coupled Cluster Theory | many-body problem, Slater determinant, function space, many-body basis, exact wavefunction properties, Ehrenfest theorem, common eigenfunctions and degeneracy, size extensivity and size consistency, (pair) densities, static and dynamic correlation, variation principle, excurs: linear algebra: (matrices, eigenvalues, scalar product, representations), states and excitations and substitutions, choice of orbitals, CI theory, spin functions, configuration state functions, second quantization, commutators, first vs. second quantization, coupled cluster, linked and unlinked form, projections, truncation, Wick's theorem | graduate and Ph.D. students | basic quantum chemistry | L,E | WS03 |

Computational Chemistry | chemical object, properties, force field methods, partial differential equations, Schrödinger equation, molecular Hamilton operator, orbitals, Pauli principle and anti-symmetry, Dirac notation, variation principle, "the function construction toolbox" (the linear basis), Hartree-Fock, one- and many-body operators and wavefunctions, one-particle basis sets, hydrogen atom and periodic system, beyond the product ansatz, substitutions, configuration interaction, RHF and the dissociation problem, UHF, static and dynamic correlation, perturbation theory and convergence, MCSCF ansätze, CASPT2, MRCI, size-consistency, coupled cluster ansatz, DFT | students of chemistry | none | L,G | WS02 |

Group Theory and Quantum Chemistry | symmetry operations, operators, mathematical groups, point groups, matrix representations, character, orthogonality theorems, (ir-)reducible representations, symmetry of quantum mechanical operators, molecular vibrations, normal modes, symmetry adapted molecular orbitals, Tanabe-Sugano diagrams, spatial groups | undergraduate students | none | L,G | WS01 |

Quantum Chemistry I | quantum mechanics, wavefunctions, operators, Schrödinger equation, hydrogen atom, angular momentum, particle in a box, harmonic oscillator, rigid rotator, variation principle, Hückel, helium atom, spin functions, MO and VB theory, Slater determinant, Hartree-Fock | undergraduate students | none | L,G | SS01,SS02 |

Quantum Chemistry II | Born-Oppenheimer, Hartree-Fock, configuration interaction, (non-)degenerate perturbation theory, van der Waals interaction, photon emission and absorption, Franck-Condon principle, fine structure, spin-orbit effects, nuclear spin, NMR | undergraduate students | Quantum Chemistry I | E,G | WS00 |

Quantum Chemistry I | see "Quantum Chemistry I" lecture | undergraduate students | corresponding lecture | E,G | SS00 |

Theoretical Chemistry | potential surface, force field, basis sets, Hartree-Fock, CASSCF, DFT, semi-empirical method, Woodward/Hoffmann rules, correlation methods | undergraduate students | Quantum Chemistry I, II | P,G | WS99 |

Group Theory and Quantum Chemistry | see "Group Theory and Quantum Chemistry" lecture | undergraduate students | corresponding lecture | E,G | WS96 |

- ... Type
^{1} -
__L__ecture /__E__xercise, language:__E__nglish /__G__erman - ... chemistry
^{2} - colecturers: D. Blunk, A. Mudring, L. Packschies
- ... part
^{3} - everything is explained on a informative and illustrative basis, not too much mathematics

Michael Hanrath 2008-08-13