| 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. | Projektleitung:
Prof. Dr. Ulrich Rüde
Beteiligte:
Prof. Dr.-Ing. Harald Köstler, Akad. Dir., Schmid, Rochus, Dr.-Ing. Daniel Ritter
Stichwörter:
Multigrid, Molecular dynamics
Laufzeit: 1.1.2006 - 31.12.2014
Mitwirkende Institutionen:
Institut für Anorganische Chemie II, Ruhr-Universität Bochum
| | Publikationen |
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| 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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