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Einrichtungen >> Technische Fakultät (TF) >> Department Informatik (INF) >> Lehrstuhl für Informatik 10 (Systemsimulation) >>
Mehrgitterverfahren für ab-initio-Molekulardynamiksimulationen

The development of efficient tools to calculate the electronic structure of molecules as well as extended systems on an ab initio level greatly enlarged the importance of theoretical simulation methods for fields like new materials research, catalysis or nanotechnology.
The majority of modern computer codes for large-scale systems are based on the expansion of electronic wavefunctions and densities in terms of plane waves. However, since some of the necessary integrals are evaluated in Fourier space but others can only be calculated in real space, the 3D-FFT is heavily used to transform back and forth. This leads to complications for the parallelization of the approach for massively parallel computer systems. The goal of this project is to provide a fast, parallel multigrid solver that deals with these problems.
Special problems in the development of these multigrid solvers include the efficient handling of open boundary conditions as well as adapted higher-order methods for the treatment of PDEs with variable and jumping coefficients.
Prof. Dr. Ulrich Rüde

Prof. Dr.-Ing. Harald Köstler, Akad. Dir., Schmid, Rochus, Dr.-Ing. Daniel Ritter

Multigrid, Molecular dynamics

Laufzeit: 1.1.2006 - 31.12.2014

Mitwirkende Institutionen:
Institut für Anorganische Chemie II, Ruhr-Universität Bochum

Köstler, Harald ; Schmidt, Rochus ; Rüde, Ulrich: Multigrid-Accelerated Poisson-Solver for ab-initio Molecular Dynamic Applications.Vortrag: EMG 2005, TU Delft, Scheveningen, 28.9.2005
Schmid, R. ; Tafipolsky, M. ; König, P.H. ; Köstler, Harald: Car-Parrinello molecular dynamics using real space waverfunctions. In: physica status solidi (b) 243, Issue 5 (2006), S. 1001-1015
Köstler, Harald ; Bergler, Silke ; Rüde, Ulrich ; Schmid, Rochus: Structured Multigrid for arbitrary meshsizes with application to ab initio Moleculardynamic simulations and image processing.Vortrag: 13th Copper Mountain Conference on Multigrid Methods, Copper Mountain, USA, 19.03.2007
Köstler, Harald ; Schmid, R. ; Rüde, Ulrich ; Scheit, Ch.: A parallel multigrid accelerated Poisson solver for ab initio molecular dynamics application. In: Computing and Visualization in Science 11 (2008), S. 115-122
Ritter, Daniel ; Rüde, Ulrich: Experimental analysis of an FAC-based grid expansion scheme for open boundary problems. In: Numerical Linear Algebra with Applications 19 (2012), Nr. 2, S. 268-278
Ritter, Daniel ; Feichtinger, Christian ; Köstler, Harald ; Rüde, Ulrich: Multigrid in Quantum Chemistry on Multiple GPUs.Vortrag: European Multigrid Conference 2010, Ischia, 20.09.2010
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