Related papers: Calculating the free energy difference by applying…
A central endeavor of thermodynamics is the measurement of free energy changes. Regrettably, although we can measure the free energy of a system in thermodynamic equilibrium, typically all we can say about the free energy of a…
We describe some solvable models which illustrate the Jarzynski theorem and related fluctuation theorems. We consider a charged particle in the presence of magnetic field in a two dimensional harmonic well. In the first case the centre of…
The two-time measurement scheme is well studied in the context of quantum fluctuation theorem. However, it becomes infeasible when the random variable determined by a single measurement trajectory is associated with the von-Neumann entropy…
The Jarzynski identity can describe small-scale nonequilibrium systems through stochastic thermodynamics. The identity considers fluctuating trajectories in a phase space. The complexity geometry frames the discussions on quantum…
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
We suggest and discuss a simple model of an ideal gas under the piston to gain an insight into the workings of the Jarzynski identity connecting the average exponential of the work over the non-equilibrium trajectories with the equilibrium…
Exchange energy statistics between two bodies at different thermal equilibrium obey the Jarzynski-W\'ojcik fluctuation theorem. The corresponding energy scale factor is the difference of the inverse temperatures associated to the bodies at…
We propose a method of free energy calculation for a system of interacting particles arranged in a Bravais lattice. It will be shown how to treat divergences for infinite unbounded systems with "catastrophic" potetntials like Coulomb and…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Since the first suggestion of the Jarzynski equality many derivations of this equality have been presented in both, the classical and the quantum context. While the approaches and settings greatly differ from one to another, they all appear…
To define the work performed on a driven quantum system in a physically sound way has turned out to be a truly non-trivial task, except in some special cases of limited applicability. This topic has been in a focus of intense research…
Simple example: During the sudden expansion of an isolated ideal gas from a small volume V_0 into a larger one V_1, the entropy changes by Delta S= N ln(V_1/V_0)=-beta Delta F>0 but no work W is produced nor absorbed. Consequently,…
We have studied dynamical responses and the Jarzynski equality (JE) of classical open systems described by the generalized Caldeira-Leggett model with the nonlocal system-bath coupling. In the derived non-Markovian Langevin equation, the…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
We propose a checking parameter utilizing the breaking of the Jarzynski equality in the simulated annealing method using the Monte Carlo method. This parameter is based on the Jarzynski equality. By using this parameter, to detect that the…
The Jarzynski equality is a cornerstone of nonequilibrium thermodynamics, linking work statistics to equilibrium free-energy differences. Although it has been extensively verified in classical and quantum Hermitian settings, its status in…
The nonequilibrium fluctuation theorems have paved the way for estimating equilibrium thermodynamic properties, such as free energy differences, using trajectories from driven nonequilibrium processes. While many statistical estimators may…
We propose a formulation of adaptive computation of free energy differences, in the ABF or nonequilibrium metadynamics spirit, using conditional distributions of samples of configurations which evolve in time. This allows to present a truly…