19th GAMM-Seminar Leipzig on
High-dimensional problems - Numerical treatment and applications

Max-Planck-Institute for Mathematics in the Sciences
Inselstr. 22-26, D-04103 [O->]Leipzig
Phone: +49.341.9959.752, Fax: +49.341.9959.999

  19th GAMM-Seminar
January, 23th-25th, 2003
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  Abstract Martin Weiser, Fri, 14.30-14.55 Previous Contents Next  
  Adaptive particle methods for molecular dynamics: Classical Liouville Equation
Martin Weiser (Zuse-Institut Berlin)

The talk presents a particle method framework for molecular dynamics at the example of the classical Liouville equation. The quasi-densities in phase space are represented by Gaussian packets which are propagated along the classical trajectories. The amplitudes of these particles are determined by a least squares fit minimizing the error of the implicit trapezoidal rule applied to the quasi-density. This scheme facilitates a fully adaptive propagation where the time step selection and the removal and creation of particles is based on local error indicators. Error estimation, the accuracy matching between spatial and time discretization errors, and the spatial adaptivity scheme are presented in some detail. Finally, numerical examples for the dynamcis in the double well potential are shown.

This talk presents joint work with Illia Horenko.

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