Advanced time-stepping in molecular dynamics

Dr. Sebastion Reich

Konrad-Zuse Center, Berlin Germany

In the first part of my talk, I will give a brief overview over molecula dynamics and standard solution techniques. Since these techniques lead to excessively small time-steps ($\approx 10^{-14}{\rm s}$) in comparison to the dynamical behavior of interest ranging from $10^{-12}$ to a few seconds, new methods are essential to overcome this time barrier. In the second part of my talk, I will report about various approaches taken in our group at the Konrad-Zuse Center Berlin. In particular, I will focus on the following two: (i) Smoothing over highly oscillatory components in the solution and (ii) implicit methods that are time-reversible and energy-conserving. Both methods combined lead to a reduction in the dynamical variables by a factor of 3-4 and an increase in the time-step by a factor of about a hundred.