Related papers: Potential Fluctuation Equality for Free Energy Eva…
The nonequilibrium work relation, or Jarzynski equality, establishes a statistical relationship between a series of nonequilibrium experiments on a system subjected to thermal fluctuations and a hypothetical experiment at thermodynamic…
Single molecule pulling experiments provide information about interactions in biomolecules that cannot be obtained by any other method. However, the reconstruction of the molecule's free energy profile from the experimental data is still a…
The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating free energy changes.…
We consider the paradigm of an overdamped Brownian particle in a potential well, which is modulated through an external protocol, in the presence of stochastic resetting. Thus, in addition to the short range diffusive motion, the particle…
Most natural and engineered processes, such as biomolecular reactions, protein folding, and population dynamics, occur far from equilibrium and, therefore, cannot be treated within the framework of classical equilibrium thermodynamics. The…
Characterizing fluctuations of work in coherent quantum systems is notoriously problematic. Here we reveal the ultimate source of the problem by proving that ($\mathfrak{A}$) energy conservation and ($\mathfrak{B}$) the Jarzynski…
Fluctuation theorems, such as the Jarzynski equality and the Crooks relation, are effective tools connecting non-equilibrium work statistics and equilibrium free energy differences. However, detailed hands-on, reproducible protocols for…
The central quantity in the celebrated quantum Jarzynski equality is $e^{-\beta W}$, where $W$ is work and $\beta$ is the inverse temperature. The impact of quantum randomness on the fluctuations of $e^{-\beta W}$ and hence on the…
The probability densities of work that can be exerted on a quantum system initially staying in thermal equilibrium are constrained by the fluctuation relations of Jarzynski and Crooks, when the work is determined by two projective energy…
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…
The free energy of glasses cannot be estimated using thermodynamic integration, as glasses are intrinsically not in equilibrium. We present numerical simulations showing that, in contrast, plausible free-energy estimates of a Kob-Andersen…
In general, the direct application of the Jarzynski equality (JE) to reconstruct potentials of mean force (PMFs) from a small number of nonequilibrium unidirectional steered molecular dynamics (SMD) paths is hindered by the lack of sampling…
Thermodynamics constrains changes to the energy of a system, both deliberate and random, via its first and second laws. When the system is not in equilibrium, fluctuation theorems such as the Jarzynski equality further restrict the…
Accurate free-energy estimation is essential in molecular simulation, yet the periodic boundary conditions (PBC) commonly used in computer simulations have rarely been explicitly exploited. Equilibrium methods such as umbrella sampling,…
We propose a method to evaluate general thermodynamic fluctuations in open quantum systems, based on performing a two-point measurement scheme on the system using dynamics-dependent thermodynamic observables. Our approach allows one to…
The existence of two types of internal friction wet and dry is revisited, and a simple protocol is proposed for distinguishing between the two types and extracting the appropriate internal friction coefficient. The scheme requires…
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the…
Work in the paradigm of the quantum fluctuation theorems of Crooks and Jarzynski is determined by projective measurements of energy at the beginning and end of the force protocol. In analogy to classical systems, we consider an alternative…
We develop a fluctuation framework to quantify the free energy difference between two equilibrium states connected by nonequilibrium processes under arbitrary dynamics and system-environment coupling. For an open system described by the…
Non-equilibrium path integral methods for computing quantum free energy differences are applied to a quantum particle trapped in a harmonic well of uniformly changing strength with the purpose of establishing the convergence properties of…