26.07.22 - Hadrien Vroylandt "Position-dependent memory kernel in generalized Langevin equations"
Hadrien Vroylandt, Institut des sciences du calcul et des données (ISCD), Sorbonne Université, Paris
| When |
Jul 26, 2022
from 03:00 PM to 05:00 PM |
|---|---|
| Where | HS II (Physics Highrise) |
| Contact Name | Simone Ortolf |
| Add event to calendar |
 vCal iCal
|
Position-dependent memory kernel in generalized Langevin equations
Generalized Langevin equations with non-linear forces and memory kernels are commonly used to describe the effective dynamics of coarse-grained variables in molecular dynamics.
Such reduced dynamics play an essential role in the study of a broad class of processes, ranging from chemical reactions in solution to conformational changes in biomolecules or phase transitions in condensed matter systems.
I will discuss the derivation of such the generalized Langevin equations, emphasizing the need to introduce position-dependent memory kernel for a complete description of the effective dynamics.
Beyond the derivation, I will also speak of methods for the numerical parametrization of the model from all-atom simulations.