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12.01.2022 - Viktor Klippenstein "Bottum-up parametrization of dissipative thermostats for coarse-grained models with accurate dynamics"

Computational Physical Chemistry - TU Darmstadt
When Jan 12, 2022
from 04:00 PM to 05:15 PM
Contact Name
Contact Phone 203 97666
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Bottum-up parametrization of dissipative thermostats for coarse-grained models with accurate dynamics

 
The Mori-Zwanzig theory, in principle, allows one to derive an exact equation of motion for chosen coarse-grained degrees of freedom based on the dynamics of an underlying fine-grained reference system. In simple cases, accurate linear generalized Langevin models can be derived to describe dynamic properties. The simultaneous representation of structural and dynamic properties in particle-based models poses a more complicated problem, e.g. due to the non-linearity of the exact coarse-grained equation of motion. In practice, approximations have to be made to model complex systems. A prominent approach is to start from a conservative coarse-grained force-field and to extend the standard Newtonian equation of motion used in molecular simulation with a thermostat based on variants of the (generalized) Langevin equation.

 
In this talk, I will discuss how such thermostats can be parametrized. In particular, I will focus on the bottom-up parametrization of generalized Langevin thermostats with friction, which is linear in the particle momenta.
I will demonstrate that an accurate parametrization can be achieved in a purely bottom-up fashion. Based on simple models for which the coarse-grained conservative interactions can be derived exactly, I will discuss the interplay of conservative and dissipative interactions in representing dynamic properties and the possible limitations of the presented approach.

 

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