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|Phone:||+49 711 685-63594|
|Fax:||+49 711 685-63658|
|Email:||Florian.Fahrenberger _at_ icp.uni-stuttgart.de|
Institute for Computational Physics
Recently, an algorithm has been developed to numerically solve Molecular Dynamics with a modified version of the Maxwell Equations. The big advantage of this method is that it is solved locally and without explicit particle-particle interactions. This provides an easy way to parallelize the calculations and leads to a linear complexity in computing time.
My interest of research is to expand that algorithm so it is able to deal with spatially varying dielectric permittivity within the simulation. When it comes to simulating polymers in salt water, this would provide an easier way than actually simulating every water and salt molecule and a more realistic way than assuming the salt to be distributed equally within the water solution.
Axel Arnold, Olaf Lenz, Stefan Kesselheim, Rudolf Weeber, Florian Fahrenberger, Dominic Röhm, Peter Košovan, Christian Holm.
ESPResSo 3.1 – Molecular Dynamics Software for Coarse-Grained Models.
In Meshfree Methods for Partial Differential Equations VI, pages 1–23. Edited by M. Griebel, M. A. Schweitzer. Part of Lecture Notes in Computational Science and Engineering, volume 89.
Springer Berlin Heidelberg, 2013.
[PDF] (380 KB) [DOI]
Axel Arnold, Florian Fahrenberger, Christian Holm, Olaf Lenz, Matthias Bolten, Holger Dachsel, Rene Halver, Ivo Kabadshow, Franz Gähler, Frederik Heber, Julian Iseringhausen, Michael Hofmann, Michael Pippig, Daniel Potts, Godehard Sutmann.
Comparison of scalable fast methods for long-range interactions.
Physical Review E 88(6):063308, 2013.
[PDF] (2.3 MB) [DOI]
Axel Arnold, Konrad Breitsprecher, Florian Fahrenberger, Stefan Kesselheim, Olaf Lenz, Christian Holm.
Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts.
Entropy 15(11):4569–4588, 2013.
[PDF] (2.6 MB) [DOI]