A parallel multigrid accelerated Poisson solver for ab initio molecular dynamics application

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Köstler H, Schmid R, Rüde U, Scheit C
Zeitschrift: Computing and Visualization in Science
Verlag: Springer Verlag
Jahr der Veröffentlichung: 2008
Band: 11
Seitenbereich: 115-122
ISSN: 1432-9360


Abstract

In this paper we present an application for a parallel multigrid solver in 3D to solve the Coulomb problem for the charge self interaction in a quantum-chemical program used to perform ab initio molecular dynamics. Techniques such as Mehrstellendiscretization and τ-extrapolation are used to improve the discretization error. The results show that the expected convergence rates and parallel performance of the multigrid solver are achieved. Within the applied Carr-Parrinello Molecular Dynamics scheme the quality of the solution also determines the accuracy in energy conservation. All forms of discretization employed lead to energy conserving dynamics. In order to test the applicability of our code to larger systems in a massively parallel environment, we investigated a 256 atom periodic supercell of bulk gallium nitride. © 2007 Springer-Verlag.


FAU-Autoren / FAU-Herausgeber

Köstler, Harald PD Dr.
Lehrstuhl für Informatik 10 (Systemsimulation)
Rüde, Ulrich Prof. Dr.
Lehrstuhl für Informatik 10 (Systemsimulation)


Zitierweisen

APA:
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

MLA:
Köstler, Harald, et al. "A parallel multigrid accelerated Poisson solver for ab initio molecular dynamics application." Computing and Visualization in Science 11 (2008): 115-122.

BibTeX: 

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