RTG 2450

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.

 

Accelerated projects:

 

 

Image of a lubrication simulation with pentane as a lubricant in between two layers of solid material.
P1: Lubrication.
Image of a layer of DNTT molecules on top of multiple C60 fullerenes.
P2: DNTT / C60.

 

A graph of the motion of a bonded particle over time. The seemingly smooth curve reveals its highly oscillatory nature when viewed over a short time frame. Tobias Kliesch
P7: Oscillatory motion of a bonded particle.