Related papers: On Boltzmann Averaging in Ab Initio Thermodynamics
The paper moves a step towards the full integration of statistical mechanics and information theory. Starting from the assumption that the thermodynamical system is composed by particles whose quantized energies can be modelled as…
This work presents a general thermodynamic approach to describe particle diffusion on a lattice, a model used to study transport processes in solids and on surfaces. By treating each lattice site as an open thermodynamic system, the effects…
In this paper we revisit the derivation of boundary conditions for the Boltzmann Equation. The interaction between the wall atoms and the gas molecules within a thin surface layer is described by a kinetic equation introduced in [9] and…
A century ago, the foundations of equilibrium statistical mechanics were laid. For a system in equilibrium with a thermal bath, much is understood through the Boltzmann factor, exp{-H[C]/kT}, for the probability of finding the system in any…
Bayesian inference with stochastic models is often difficult because their likelihood functions involve high-dimensional integrals. Approximate Bayesian Computation (ABC) avoids evaluating the likelihood function and instead infers model…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
In systems with detailed balance, the stationary distribution and the equilibrium distribution are identical, creating a clear connection between energetic and entropic quantities. Many driven systems violate detailed balance and still pose…
We extend the recently developed non-gaussian thermodynamic formalism \cite{tre98} of a (presumably strongly turbulent) non-Markovian medium to its most general form that allows for the formulation of a consistent thermodynamic theory. All…
A system responding to a stochastic driving signal can be interpreted as computing, by means of its dynamics, an implicit model of the environmental variables. The system's state retains information about past environmental fluctuations,…
A Boltzmann machine is a stochastic neural network that has been extensively used in the layers of deep architectures for modern machine learning applications. In this paper, we develop a Boltzmann machine that is capable of modelling…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
Starting from a classical Budyko-Sellers-Ghil energy balance model for the average surface temperature of the Earth, a nonautonomous version is designed by allowing the solar irradiance and the cloud cover coefficients to vary with time in…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
Assuming time-scale separation, a simple and unified theory of thermodynamics and stochastic thermodynamics is constructed for small classical systems strongly interacting with its environment in a controllable fashion. The total…
We review the inherent structure thermodynamical formalism and the formulation of an equation of state for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show…
We present a mathematical theory of dynamical fluctuations for the hard sphere gas in the Boltzmann-Grad limit. We prove that: (1) fluctuations of the empirical measure from the solution of the Boltzmann equation, scaled with the square…
Boltzmann provided a scenario to explain why individual macroscopic systems composed of a large number $N$ of microscopic constituents are inevitably (i.e., with overwhelming probability) observed to approach a unique macroscopic state of…
The paper is devoted to the thermodynamics of normal surface electromagnetic fields within a nonuniform dispersive and absorptive system. This system is formed by vacuum and lossy medium separated by a plane interface. As a medium, we used…
Metadynamics is an established sampling method aimed at reconstructing the free-energy surface relative to a set of appropriately chosen collective variables. In standard metadynamics the free-energy surface is filled by the addition of…
Based on the concept of a nonequilibrium steady state, we present a novel method to experimentally determine energy landscapes acting on colloidal systems. By measuring the stationary probability distribution and the current in the system,…