Related papers: Equilibrium sampling by re-weighting non-equilibri…
While many physical processes are non-equilibrium in nature, the theory and modeling of such phenomena lag behind theoretical treatments of equilibrium systems. The diversity of powerful theoretical tools available to describe equilibrium…
We study the adsorption-desorption of fluid molecules on a solid substrate by introducing a schematic model in which the adsorption/desorption transition probabilities are given by irreversible kinetic constraints with a tunable violation…
Estimating the expected value of an observable appearing in a non-equilibrium stochastic process usually involves sampling. If the observable's variance is high, many samples are required. In contrast, we show that performing the same task…
The efficiency of recombination is of crucial importance for the existence of ultracold plasmas (UCP), particularly, the ones formed in the magneto-optical traps. Unfortunately, the equilibrium thermodynamic treatment of the…
We present a new method for constructing equilibrium phase models for stellar systems, which we call the iterative method. It relies on constrained, or guided evolution, so that the equilibrium solution has a number of desired parameters…
The presented work demonstrates the training of recurrent neural networks (RNNs) from distributions of atom coordinates in solid state structures that were obtained using ab initio molecular dynamics (AIMD) simulations. AIMD simulations on…
We consider a randomised implementation of the finite element method (FEM) for elliptic partial differential equations on high-dimensional models. This is motivated by applications where model predictions are essential for real-time process…
We study a mass transport model on a ring with parallel update, where a continuous mass is randomly redistributed along distinct links of the lattice, choosing at random one of the two partitions at each time step. The redistribution…
In non-linear estimations, it is common to assess sampling uncertainty by bootstrap inference. For complex models, this can be computationally intensive. This paper combines optimization with resampling: turning stochastic optimization into…
The weighted ensemble (WE) simulation strategy provides unbiased sampling of non-equilibrium processes, such as molecular folding or binding, but the extraction of rate constants relies on characterizing steady state behavior.…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
Stochastic processes that are randomly reset to an initial condition serve as a showcase to investigate non-equilibrium steady states. However, all existing results have been restricted to the special case of memoryless resetting protocols.…
This paper introduces recurrent equilibrium networks (RENs), a new class of nonlinear dynamical models} for applications in machine learning, system identification and control. The new model class admits ``built in'' behavioural guarantees…
A central endeavor of thermodynamics is the measurement of free energy changes. Regrettably, although we can measure the free energy of a system in thermodynamic equilibrium, typically all we can say about the free energy of a…
The goal of this study is to introduce a unified computational framework for simulating random iteration equations (RIE), understood as iteration equations containing random variables. The novelty of this work is that full probability…
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I show that most of the pitfalls and entanglements for the…
Understanding under what conditions it is possible to construct equivalent ensembles is key to advancing our ability to connect microscopic and macroscopic properties of non-equilibrium statistical mechanics. In the case of fluid dynamical…
We present simulations of an equilibrium statistical-mechanics model that uniformly samples the space of quiescent states of a periodically sheared suspension. In our simulations, we compute the structural properties of this model as a…
We extended the Density Matrix Renormalization Group method to study the real time dynamics of interacting one dimensional spinless Fermi systems by applying the full time evolution operator to an initial state. As an example we describe…
The transition between a regime in which thermodynamic relations apply only to ensembles of small systems coupled to a large environment and a regime in which they can be used to characterize individual macroscopic systems is analyzed in…