Related papers: Reconstructing Equilibrium Entropy and Enthalpy Pr…
We study a Jarzysnki type equality for work in systems that are monitored using non-projective unsharp measurements. The information acquired by the observer from the outcome $f$ of an energy measurement, and the subsequent conditioned…
We investigate a solvable model for energy conserving non-equilibrium steady states. The time-reversal asymmetry of the dynamics leads to the violation of detailed balance and to ergodicity breaking, as manifested by the presence of…
We study the use of von Neumann entropy constraints for obtaining lower bounds on the ground energy of quantum many-body systems. Known methods for obtaining certificates on the ground energy typically use consistency of local observables…
Active systems comprise a class of nonequilibrium dynamics in which individual components autonomously dissipate energy. Efforts towards understanding the role played by activity have centered on computation of the entropy production rate…
A computational method is developed to work on an inverse equilibrium problem with an interest towards applications with protein folding. In general, we are given a set of equilibrium confgiurations and want to derive the most probable…
Jarzynski's equality provides an elegant and powerful tool to directly compute differences in free energy in Monte Carlo simulations and it can be readily extended to lattice gauge theories to compute a large set of physically interesting…
We show that spin chains in thermal equilibrium have a correlation structure in which individual regions are strongly correlated at most with their near vicinity. We quantify this with alternative notions of the conditional mutual…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
In striking contrast to equilibrium systems, inertia can profoundly alter the structure of active systems. Here, we demonstrate that driven systems can exhibit effective equilibrium-like states with increasing particle inertia, despite…
Given nonstationary data from molecular dynamics simulations, a Markovian Langevin model is constructed that aims to reproduce the time evolution of the underlying process. While at equilibrium the free energy landscape is sampled,…
Thermodynamics is commonly presented as a theory of macroscopic systems in stable equilibrium, built upon assumptions of extensivity and scaling with system size. In this paper, we present a universal formulation of the elementary…
A simple lattice model, recently introduced as a generalization of the Wako--Sait\^o model of protein folding, is used to investigate the properties of widely studied molecules under external forces. The equilibrium properties of the model…
The Jarzynski Equality is a well-known and widely used identity, relating the free energy difference between two states of a system to the work done over some arbitrary, nonequilibrium transformation between the two states. Despite being…
Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body…
The selection of an equilibrium state by maximising the entropy of a system, subject to certain constraints, is often powerfully motivated as an exercise in logical inference, a procedure where conclusions are reached on the basis of…
We develop a comprehensive Hamiltonian formulation for plasma dynamics that unifies collisionless gyrokinetic and collisional processes. Our framework rigorously describes the evolution of free energy and entropy during the transition from…
We develop the stochastic approach to thermodynamics based on the stochastic dynamics, which can be discrete (master equation) continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of…
We investigate the possibility of extending the notion of temperature in a stochastic model for the RNA/protein folding driven out of equilibrium. We simulate the dynamics of a small RNA hairpin subject to an external pulling force, which…
A system can be driven out of equilibrium by both time-dependent and nonconservative forces, which gives rise to a decomposition of the dissipation into two non-negative components, called the excess and housekeeping entropy productions. We…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…