Related papers: Reconstructing Equilibrium Entropy and Enthalpy Pr…
We propose a proof of convergence of an adaptive method used in molecular dynamics to compute free energy profiles. Mathematically, it amounts to studying the long-time behavior of a stochastic process which satisfies a non-linear…
In this work, we develop a new compatible finite element formulation of the thermal shallow water equations that conserves energy and mathematical entropies given by buoyancy-related quadratic tracer variances. Our approach relies on…
Crook's Fluctuation Theorem and Jarzynski equality are immensely powerful tools in obtaining equilibrium properties through non-equilibrium transition between two equilibrium states. In this letter, we propose an extension to the Crook's…
We identify new universal properties of the energy eigenstates of chaotic systems with local interactions, which distinguish them both from integrable systems and from non-local chaotic systems. We study the relation between the energy…
In many real-world situations, there are constraints on the ways in which a physical system can be manipulated. We investigate the entropy production (EP) and extractable work involved in bringing a system from some initial distribution $p$…
A system of a solvated canonical B-DNA of 12 base pairs with the specified sequence is initially equilibrated in a state of zero external force $f$ acting on it. After equilibration, a switching experiment is performed over the system by…
Standard entropy calculations in quantum field theory, when applied to a subsystem of definite volume, exhibit area-dependent UV divergences that make a thermodynamic interpretation troublesome. In this paper we define a renormalized…
Recently, we presented a generalisation of the Jarzynski non-equilibrium work theorem for phase space mappings. The formalism shows that one can determine free energy differences from approximate trajectories obtained from molecular…
In genuine nonequilibrium systems that undergo continuous driving, the thermodynamic forces are nonconservative, meaning they cannot be described by any free energy potential. Nonetheless, we show that the dynamics of such systems are…
For a system at given temperature, with energy known as a function of a set of variables, we obtain the thermal fluctuation of the evolution of the variables by replacing the phase-space with a lattice and invoking the principle of detailed…
We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…
Like any fluid heated from below, the atmosphere is subject to vertical instability which triggers convection. Convection occurs on small time and space scales, which makes it a challenging feature to include in climate models. Usually…
The entropy definition is deduced by means of (re)deriving the generalized non-linear Langevin equation using Zwanzig projector operator formalism. It is shown to be necessarily related to an invariant measure which, in classical mechanics,…
A theory for non-equilibrium systems is derived from a maximum entropy approach similar in spirit to the equilibrium theory given by Gibbs. Requiring Hamilton's principle of stationary action to be satisfied on average during a trajectory,…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We investigate the theory of thermodynamic formalism from the perspective of computable analysis, with a special focus on the computability of equilibrium states. Specifically, we develop two complementary general approaches to verify the…
Entropy is a central concept in physics, but can be challenging to calculate even for systems that are easily simulated. This is exacerbated out of equilibrium, where generally little is known about the distribution characterizing simulated…
Two qualitatively different ways of driving a physical system out of equilibrium, time-dependent and non-conservative forcing, are reflected by the decomposition of the system's entropy production into excess and housekeeping parts. We show…
Based on Nowick's self-induced ordering theory, we develop a new configurational-entropy relation to describe the non-Arrhenius temperature(T)-dependent relaxation in disordered systems. Both the configurational-entropy loss and the…
We establish an exact identity for overdamped Langevin dynamics: the total entropy production rate equals four times the mutual information rate between an infinitesimal displacement and its time midpoint, plus a mean flow term. This yields…