Mehrgitterverfahren für ab-initio-Molekulardynamiksimulationen

Internally funded project


Project Details

Project leader:
Prof. Dr. Ulrich Rüde

Project members:
Prof. Dr. Harald Köstler
Daniel Ritter

Contributing FAU Organisations:
Lehrstuhl für Informatik 10 (Systemsimulation)
Technische Fakultät

Start date: 01/01/2006
End date: 31/12/2014


Abstract (technical / expert description):

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.


External Partners

Ruhr-Universität Bochum (RUB)


Publications

Ritter, D., & Rüde, U. (2012). Experimental analysis of an FAC-based grid expansion scheme for open boundary problems. Numerical Linear Algebra With Applications, 19(2), 268-278.
Köstler, H., Schmid, R., Rüde, U., & Scheit, C. (2008). A parallel multigrid accelerated Poisson solver for ab initio molecular dynamics application. Computing and Visualization in Science, 11, 115-122. https://dx.doi.org/10.1007/s00791-007-0062-0
Schmid, R., Tafipolsky, M., König, P.H., & Köstler, H. (2006). Car-Parrinello molecular dynamics using real space waverfunctions. physica status solidi (b), 243, Issue 5, 1001-1015.

Last updated on 2019-19-03 at 13:35