Warning! The directory is not yet complete and will be amended until the beginning of the term.
270078 VO+UE Numerical Methods in Theoretical Chemistry (2014S)
Continuous assessment of course work
Labels
Vorbesprechung: Mo, 03.03.2014, 12:15, Hörsaal III
Details
Information
Aims, contents and method of the course
1. Overview of numerical Methods; 2 Overview on modern computer architectures, components and programming models (clusters, GPUs, vectorisation, MPI-/OpenMP programming models); 3. Systems of linear equations, direct vs. iterative methods; 4. Eigenvalue problems, (QR-algorithm, Lanczos-/Arnoldi-methods, Davidson-algorithm, Krylov-subspace methods, etc.)
Assessment and permitted materials
Minimum requirements and assessment criteria
Understanding numerical methods, which can be found in contemporary program packages for quantum chemistry and reaction dynamics, with particular emphasis on modern computer architectures (cluster etc.) Systems of linear equations as well as eigenvalue problems will be discussed.
Examination topics
Reading list
Association in the course directory
TC-2, EF-1, EF-2, EF-3,
Last modified: Fr 31.08.2018 08:55