Related papers: Calculating the free energy difference by applying…
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…
This paper considers the problem of model selection within the context of finite element model updating. Given that a number of FEM updating models, with different updating parameters, can be designed, this paper proposes using the Bayesian…
Many studies of quantum-size heat engines assume that the dynamics of an internal system is unitary and that the extracted work is equal to the energy loss of the internal system. Both assumptions, however, should be under scrutiny. In the…
The nonequilibrium free energy theorems show how distributions of work along nonequilibrium paths are related to free energy differences between the equilibrium states at the end points of these paths. In this paper we develop a natural way…
Brownian dynamics simulations are used to study the detachment of a particle from a substrate. Although the model is simple and generic, we attempt to map its energy, length and time scales onto a specific experimental system, namely a bead…
The interest in active matter stimulates the need to generalize thermodynamic description and relations to active matter systems, which are intrinsically out of equilibrium. One important example is the Jarzynski relation, which links the…
The Jarzynski equality is generalized to situations in which nonequilibrium systems are subject to a feedback control. The new terms that arise as a consequence of the feedback describe the mutual information content obtained by measurement…
The celebrated exchange fluctuation theorem -- proposed by Jarzynski and W\'ozcik, (Phys Rev. Lett. 92, 230602 (2004)) for heat exchange between two systems in thermal equilibrium at different temperatures -- is explored here for quantum…
An alternative approach - nonequilibrium evolution thermodynamics, is compared with classical Landau approach. A statistical justification of the approach is carried out with help of probability distribution function on an example of a…
From the perspective of quantum thermodynamics, realisable measurements cost work and result in measurement devices that are not perfectly correlated with the measured systems. We investigate the consequences for the estimation of work in…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
In this brief report, following the recent developments on formulating a quantum analogue of the classical energy equipartition theorem for open systems where the heat bath comprises of independent oscillators, i.e. bosonic degrees of…
We present a method to show that low-energy states of quantum many-body interacting systems in one spatial dimension are nonlocal. We assign a Bell inequality to the Hamiltonian of the system in a natural way and we efficiently find its…
Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…
Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which…
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…
The classical wave-particle Hamiltonian is considered in its generalized version, where two modes are assumed to interact with the co-evolving charged particles. The equilibrium statistical mechanics solution of the model is worked out…
Bayesian models have many desirable properties, most notable is their ability to generalize from limited data and to properly estimate the uncertainty in their predictions. However, these benefits come at a steep computational cost as…
Recent progress on micro- and nanometer scale manipulation has opened the possibility to probe systems small enough that thermal fluctuations of energy and coordinate variables can be significant compared with their mean behavior. We…
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…