Related papers: Equilibrium sampling by re-weighting non-equilibri…

Many equilibrated flux recovery methods for finite element solutions rely on ad hoc or method-specific techniques, limiting their generalizability and efficiency. In this work, we introduce the Equilibrated Averaging Residual Method (EARM),…

Monte Carlo simulations are an essential tool in particle physics data analysis. Events are typically generated alongside weights that redistribute the cross section of the simulated process across the phase space. These weights can be…

Quasi-stationary distributions (QSDs)arise from stochastic processes that exhibit transient equilibrium behaviour on the way to absorption QSDs are often mathematically intractable and even drawing samples from them is not straightforward.…

Equilibrium Propagation (EP) is a powerful and more bio-plausible alternative to conventional learning frameworks such as backpropagation. The effectiveness of EP stems from the fact that it relies only on local computations and requires…

We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on timescales that are unreachable in standard simulations.…

Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of these methods is their lack of detailed…

The presence of erratic or unstable paths in standard kinetic Monte Carlo simulations significantly undermines the accurate simulation and sampling of transition pathways. While typically reliable methods, such as the Gillespie algorithm,…

We introduce a method to sample the orientational distribution function in computer simulations. The method is based on the exact torque balance equation for classical many-body systems of interacting anisotropic particles in equilibrium.…

Accurate estimation of parameters is paramount in developing high-fidelity models for complex dynamical systems. Model-based optimal experiment design (OED) approaches enable systematic design of dynamic experiments to generate input-output…

Criticality in the class of disordered systems comprising the random-field Ising model (RFIM) and elastic manifolds in a random environment is controlled by zero-temperature fixed points that must be treated through a functional…

Weighted ensemble (WE) is an enhanced path-sampling method that is conceptually simple, widely applicable, and statistically exact. In a WE simulation, an ensemble of trajectories is periodically pruned or replicated to enhance sampling of…

We present a novel framework for performing statistical sampling, expectation estimation, and partition function approximation using \emph{arbitrary} heuristic stochastic processes defined over discrete state spaces. Using a highly parallel…

Current quantum simulation experiments are starting to explore non-equilibrium many-body dynamics in previously inaccessible regimes in terms of system sizes and time scales. Therefore, the question emerges which observables are best suited…

Sampling the collective, dynamical fluctuations that lead to nonequilibrium pattern formation requires probing rare regions of trajectory space. Recent approaches to this problem based on importance sampling, cloning, and spectral…

A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the…

Nested sampling is widely used in astrophysics for reliably inferring model parameters and comparing models within a Bayesian framework. To address models with many parameters, Markov Chain Monte Carlo (MCMC) random walks are incorporated…

Pattern-forming nonequilibrium systems are ubiquitous in nature, from driven quantum matter and biological life forms to atmospheric and interstellar gases. Identifying universal aspects of their far-from-equilibrium dynamics and statistics…

We propose a new implementation of the replica-exchange method (REM) in which replicas follow a pre-planned route in temperature space instead of a random walk. Our method satisfies the detailed balance condition in the proposed route. The…

The unique fluctuation-dissipation theorem for equilibrium stands in contrast with the wide variety of nonequilibrium linear response formulae. Their most traditional approach is "analytic", which, in the absence of detailed balance,…

The formation of an equilibrium quantum state from an uncorrelated thermal one through the dynamical crossing of a phase transition is a central question of non-equilibrium many-body physics. During such crossing, the system breaks its…