Research Area A

Molecular and Particle Simulation

Simulated molecules and particles see use in nano and micro simulations and in the bridging scale method for coupling particle dynamics with continuum mechanical approaches.

Particle simulations

We simulate systems and processes of all dimensions and relate the different scales to one another. This involves working using integrated approaches rather than by taking siloed views of physical, chemical and biological processes. What makes our Cluster special is that SimTech researchers in Research Area A not only bridge gaps between different disciplines but also between macrocosm and microcosm in projects that already have them delving into the nano and quantum realms.

 (c) Max Kovalenko
Particles projected on the VISUS Powerwall

Our work in Research Area A

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Scientists in the quantum mechanics field often must work with completely different physical laws and problems than scientists that focus on particles at molecular or macroscopic levels.  

The world of nano and quantum particles is made even more complex because of the host of feasible interactions between them that must be considered. Each particle is related to its neighbour and they mutually influence each other.

We develop and refine methods for simulating such interactions. This is the field called molecular dynamics, dedicated to research on the dynamics and mechanical properties of molecules and solids on the atomic level.

Our researchers are engaged in the search for hybrid techniques that work at all scales. They aim to combine methods from quantum and molecular mechanics as well as particle and continuum mechanics. Bridging the gap with continuum mechanics (the focus in Research Area B) will open the door to the macroscopic world.

One of our highest priority goals is to apply results from molecular and particle simulations to developing mathematical approaches for realistic modelling and simulations on a macroscopic level.

Since this can only be achieved with the aid of high performance computing, we are simultaneously developing the hardware and software needed to handle the enormous and ever-increasing CPU loads the work demands.

Coordinators Research Area A

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Prof. Dr.

Christian Holm

Coordinator Research Area A

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Prof. Dr.

Hans-Joachim Werner

Coordinator Research Area A