|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.
A. Arnold and O. Lenz and S. Kesselheim and R. Weeber and F. Fahrenberger and D. Röhm and P. Košovan and C. Holm.
"ESPResSo 3.1 — Molecular Dynamics Software for Coarse-Grained Models".
In Meshfree Methods for Partial Differential Equations VI, volume 89 of Lecture Notes in Computational Science and Engineering, pages 1–23. Editors: M. Griebel and M. A. Schweitzer,
Springer Berlin Heidelberg, 2013.
[PDF] (380 KB)
Arnold, Axel and Fahrenberger, Florian and Holm, Christian and Lenz, Olaf and Bolten, Matthias and Dachsel, Holger and Halver, Rene and Kabadshow, Ivo and Gähler, Franz and Heber, Frederik and Iseringhausen, Julian and Hofmann, Michael and Pippig, Michael and Potts, Daniel and Sutmann, Godehard.
"Comparison of scalable fast methods for long-range interactions".
Physical Review E
[PDF] (3 MB)
Arnold, Axel and Breitsprecher, Konrad and Fahrenberger, Florian and Kesselheim, Stefan and Lenz, Olaf and Holm, Christian.
"Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts".
[PDF] (3 MB)