Related papers: Numerical calculation of the combinatorial entropy…
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
Partial energy fluctuations are known tools to reconstruct microcanonical heat capacities. For experimental applications, approximations have been developed to infer fluctuations at freeze out from the observed fragment partitions. The…
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is…
The entropy definition in the microcanonical ensemble is revisited. We propose a novel definition for the microcanonical entropy that resolve the debate on the correct definition of the microcanonical entropy. In particular we show that…
In this paper, we present a semiparametric model for describing the effect of temperature on Antarctic ice accumulation on a paleoclimatic time scale. The model is motivated by sharp ups and downs in the rate of ice accumulation apparent…
We examine the properties of cold ions confined by a Paul trap in a linear crystal configuration, a system of considerable current interest due to its application to practical quantum computation. Using a combination of theoretical and…
We investigate the theory of thermodynamic formalism from the perspective of computable analysis, with a special focus on the computability of equilibrium states. Specifically, we develop two complementary general approaches to verify the…
A new method is proposed for a treatment of ideal quantum gases in the microcanonical ensemble near the thermodynamic limit. The method allows rigorous asymptotic calculations of the average number of particles and particle number…
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy -- even with the aid of machine learning…
We propose to use the coincidence method of Ma to measure an entropy of the system created in heavy ion collisions. Moreover we estimate, in a simple model, the values of parameters for which the thermodynamical behaviour sets in.
The stability of stationary solutions of first-order systems of PDE's are considered. They may include some singular geometric terms, leading to discontinuous flux and non-conservative products. Based on several examples in Fluid Mechanics,…
We translate the problem of calculating the entropy of a set of binary configurations/signals into a sequence of supervised classification tasks. Subsequently, one can use virtually any machine learning classification algorithm for…
We propose a number of Monte Carlo algorithms for the simulation of ice models and compare their efficiency. One of them, a cluster algorithm for the equivalent three colour model, appears to have a dynamic exponent close to zero, making it…
We explore the conditions under which the particle number conservation constraint deforms the predictions of fragmentation observables as calculated in the grand canonical ensemble. We derive an analytical formula allowing to extract…
The probability distribution of the total entropy production in the non-equilibrium steady state follows a symmetry relation called the fluctuation theorem. When a certain part of the system is masked or hidden, it is difficult to infer the…
Reliable data-driven estimation of Shannon entropy from small data sets, where the number of examples is potentially smaller than the number of possible outcomes, is a critical matter in several applications. In this paper, we introduce a…
A method is presented that reduces the number of terms of systems of linear equations (algebraic, ordinary and partial differential equations). As a byproduct these systems have a tendency to become partially decoupled and are more likely…