Related papers: Coarse-grained dynamics of ac-driven two-state sys…
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system…
We consider the Cahn-Hilliard (CH) equation with a Burgers-type convective term that is used as a model of coarsening dynamics in laterally driven phase-separating systems. In the absence of driving, it is known that solutions to the…
We consider a classical and possibly driven composite system $X \otimes Y$ weakly coupled to a Markovian thermal reservoir $R$ so that an unambiguous stochastic thermodynamics ensues for $X \otimes Y$. This setup can be equivalently seen as…
We investigate the quantum dynamics of a two-level system driven by a bichromatic field, using a non-perturbative analysis. We make special emphasis in the case of two large frequencies, where the Magnus expansion can fail, and in the case…
We introduce a scalable variational method for simulating the dynamics of interacting open quantum bosonic systems deep in the quantum regime. The method is based on a multi-dimensional Wigner phase-space representation and employs a…
We propose a ground-state ansatz for the Ohmic spin-boson model that improves upon the variational treatment of Silbey and Harris for biased systems in the scaling limit. In particular, it correctly captures the smooth crossover behaviour…
We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from…
Based on a first order gradient expansion a consistent transport equation is derived for a nonrelativistic system beyond the quasiparticle approximation, i.e. for a regime where the dynamically generated width of the states is allowed to be…
We develop coarse-graining schemes for stochastic many-particle microscopic models with competing short- and long-range interactions on a d-dimensional lattice. We focus on the coarse-graining of equilibrium Gibbs states and using cluster…
A method is proposed for obtaining a systematic expansion of thermodynamic functions of spin systems with large spin S in powers of 1/S. It uses the cumulant technique and a coherent-state representation of the partition function Z. The…
Coarse-graining is central to reducing dimensionality in molecular dynamics, and is typically characterized by a mapping which projects the full state of the system to a smaller class of variables. While extensive literature has been…
Modeling a high-dimensional Hamiltonian system in reduced dimensions with respect to coarse-grained (CG) variables can greatly reduce computational cost and enable efficient bottom-up prediction of main features of the system for many…
We consider coarsening dynamics associated with a Burgers--Cahn--Hilliard system modeling a two-phase flow in one space dimension. Our emphasis is on the effect that coupling between the phase and fluid dynamics has on coarsening rates, and…
To develop, calibrate and/or validate continuum models from experimental or numerical data, micro-macro transition methods are required. These methods are used to obtain the continuum fields (such as density, momentum, stress) from the…
A continuum model for the phase separation and coarsening, observed in electrostatically driven granular media, is formulated in terms of a Ginzburg-Landau equation subject to conservation of the total number of grains. In the regime of…
We show how the mathematical structure of large-deviation principles matches well with the concept of coarse-graining. For those systems with a large-deviation principle, this may lead to a general approach to coarse-graining through the…
We establish, through coarse-grained computation, a connection between traditional, continuum numerical algorithms (initial value problems as well as fixed point algorithms) and atomistic simulations of the Larson model of micelle…
In this Thesis we develop the geometric formulations for higher-order autonomous and non-autonomous dynamical systems, and second-order field theories. In all cases, the physical information of the system is given in terms of a Lagrangian…
A computational tool for coarse-graining nonlinear systems of ordinary differential equations in time is discussed. Three illustrative model examples are worked out that demonstrate the range of capability of the method. This includes the…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…