Related papers: Equilibrium sampling by re-weighting non-equilibri…
The histogram reweighting technique, widely used to analyze Monte Carlo data, is shown to be applicable to dynamic properties obtained from Molecular Dynamics simulations. The theory presented here is based on the fact that the correlation…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
We study the energy distribution during the emergence of a quasi-equilibrium (QE) state in the course of relaxation to equipartition in slow-fast Hamiltonian systems. A bead-spring model where beads (masses) are connected by springs is…
We simulate the nonequilibrium dynamics of two generic many-body quantum impurity models by employing the recently developed iterative influence-functional path integral method [Phys. Rev. B {\bf 82}, 205323 (2010)]. This general approach…
In comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less effective. Here we derive a time-reversal path sampling…
The generalized stochastic Loewner evolution (SLE) driven by reversible Langevin dynamics was theoretically investigated in the context of non-equilibrium statistical mechanics. The recent study of the authors revealed that the Loewner…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
Ehrenfest urns with interaction that are connected in a ring is considered as a paradigm model for non-equilibrium thermodynamics and is shown to exhibit two distinct non-equilibrium steady states (NESS) of uniform and non-uniform particle…
We continue the investigation of kinetic models of a system in contact via stochastic interactions with several spatially homogeneous thermal reservoirs at different temperatures. Considering models different from those investigated in…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
We combine experiments, theory, and simulations to investigate the coexistence of nonequilibrium phases emerging from interacting colloidal particles that are electrokinetically propelled in a nematic liquid crystal solvent. We directly…
Animal brains flexibly and efficiently achieve many behavioral tasks with a single neural network. A core goal in modern neuroscience is to map the mechanisms of the brain's flexibility onto the dynamics underlying neural populations.…
Ordinary differential equations (ODEs) provide a powerful framework for modeling dynamic systems arising in a wide range of scientific domains. However, most existing ODE methods focus on a single system, and do not adequately address the…
One of the outstanding problems in non-equilibrium physics is to precisely understand when and how physically relevant observables in many-body systems equilibrate under unitary time evolution. General equilibration results show that…
Simulations play a key role for inference in collider physics. We explore various approaches for enhancing the precision of simulations using machine learning, including interventions at the end of the simulation chain (reweighting), at the…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
Filyokov and Karpov [Inzhenerno-Fizicheskii Zhurnal 13, 624 (1967)] have proposed a theory of non-equilibrium steady states in direct analogy with the theory of equilibrium states : the principle is to maximize the Shannon entropy…
Context: The solution of the nonlocal thermodynamical equilibrium (non-LTE) radiative transfer equation usually relies on stationary iterative methods, which may falsely converge in some cases. Furthermore, these methods are often unable to…
The equilibrium transport properties of an elementary nanostructured device with side-coupled geometry are computed and related to universal functions. The computation relies on a real-space formulation of the numerical…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…