Related papers: Jarzynski matrix equality: calculating free energy…
In conventional thermodynamics, it is widely acknowledged that the realization of an isothermal process for a system requires a quasi-static controlling protocol. Here we propose and design a strategy to realize a finite-rate isothermal…
We show that steady-state probabilities of a nonequilibrium Markovian system can be reconstructed from a weighted ensemble average of finite-time loop-erased paths. Each path $\Gamma$ is weighted by $e^{-S(\Gamma)}$, where $S(\Gamma)$ can…
We study the high-dimensional limit of the free energy associated with the inference problem of finite-rank matrix tensor products. In general, we bound the limit from above by the unique solution to a certain Hamilton-Jacobi equation.…
We derive and solve a differential equation satisfied by the probability distribution of the work done on a single biomolecule in a mechanical unzipping experiment. The unzipping is described as a thermally activated escape process in an…
We present a detailed comparison of computational efficiency and precision for several free energy difference ($\Delta F$) methods. The analysis includes both equilibrium and non-equilibrium approaches, and distinguishes between…
The free energy functional has recently been proposed as a variational principle for bounded rational decision-making, since it instantiates a natural trade-off between utility gains and information processing costs that can be…
Free energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of…
We present some aspects of the fidelity approach to phase transitions based on lower and upper bounds on the fidelity susceptibility that are expressed in terms of thermodynamic quantities. Both commutative and non commutative cases are…
We introduce an information free energy for thermodynamic systems driven by external time-dependent parameters. We show that the latter is a nonequilibrium state function and that it is a natural generalization of the usual equilibrium and…
We present quantum versions of the Jarzynski equality for the energy costs of information processes, namely the measurement and the information erasure. We also obtain inequalities for the energy costs of the information processes, using…
A recent result, relating the (irreversible) work performed on a system during a non-quasistatic process, to the Helmholtz free energy difference between two equilibrium states of the system, is discussed. A proof of this result is given…
Recent theoretical predictions and experimental measurements have demonstrated that equilibrium free energy differences can be obtained from exponential averages of nonequilibrium work values. These results are similar in structure, but not…
Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb…
Non-equilibrium Monte Carlo simulations based on Jarzynski's equality are a well-understood method to compute differences in free energy and also to sample from a target probability distribution without the need to thermalize the system…
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…
This paper studies quantum systems with a finite number of degrees of freedom in the context of non-extensive thermodynamics. A trial density matrix, obtained by heuristic methods, is proved to be the equilibrium density matrix. If the…
The free energy balance equation for gyrokinetic fluctuations is derived and applied to instabilities. An additional term due to electromagnetic sources is included. This can provide a simpler way to compute the free energy balance in…
Energy-Based Models (EBMs) present a flexible and appealing way to represent uncertainty. Despite recent advances, training EBMs on high-dimensional data remains a challenging problem as the state-of-the-art approaches are costly, unstable,…
Small thermodynamic systems exhibit peculiar behavior different from that observed in long-scale systems. Non-equilibrium processes taking place in those systems are strongly influenced by the presence of fluctuations which can be large.…
Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes…