P7: Accelerated Sampling Techniques
Molecular mechanics simulations are an ubiquitous tool in computational nanoscience. The workhorse technique in this field, the molecular dynamics approach, has been limited by the inherent short time-step required by the accurate discretization of Newton's equation of motion due to high-frequency oscillations in the solution.
In a first approach, we will design exponential integrators tailored to particular applications given by the other projects in this RTG. The main challenge is the construction of appropriate filter functions, which are known to be indispensable for accurate molecular dynamics simulations with large time steps.
|Kliesch, Tobias Richard||M.Sc||+49 721 608-47861||tobias kliesch∂kit edu|