5 citations · 5 across the 6 of their papers we have counts for
6 papers
Optimal Bias Potentials via Ergodic Optimal Control and Generator Learning
Lei Guo, Carsten Hartmann, Thomas Berger +1
We investigate the computation of optimal bias potentials for accelerating transitions between metastable states and for computation of equilibrium properties in molecular dynamics…
Realisation of constraints in underdamped Langevin dynamics
Carsten Hartmann, Lara Neureither, Upanshu Sharma
This article deals with the realisation of constraints in underdamped Langevin dynamics via soft-constrained dynamics. Specifically, we study systems with a large (or small) parame…
Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models
Vahid Nateghi, Lara Neureither, Selma Moqvist +3
Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work prese…
Coarse graining of stochastic differential equations: averaging and projection method
Manh Hong Duong, Carsten Hartmann, Michela Ottobre
We study coarse-graining methods for stochastic differential equations. In particular we consider averaging and a type of projection operator method, sometimes referred to as effec…
Affine constraints in non-reversible diffusions with degenerate noise
Carsten Hartmann, Lara Neureither, Upanshu Sharma
This paper deals with the realisation of affine constraints on nonreversible stochastic differential equations (SDE) by strong confining forces. We prove that the confined dynamics…
Pseudo generators for under-resolved molecular dynamics
Andreas Bittracher, Carsten Hartmann, Oliver Junge +1
Many features of a molecule which are of physical interest (e.g. molecular conformations, reaction rates) are described in terms of its dynamics in configuration space. This articl…