Related papers: Methods for calculating nonconcave entropies
Thermodynamic entropy is determined by a heat measurement through the Clausius equality. The entropy then formalizes a fundamental limitation of operations by the second law of thermodynamics. The entropy is also expressed as the Shannon…
The Jarzynski identity can be applied to instances when a microscopic system is pulled repeatedly but quickly along some coordinate, allowing the calculation of an equilibrium free energy profile along the pulling coordinate from a set of…
The framework of non-extensive statistical mechanics, proposed by Tsallis, has been used to describe a variety of systems. The non-extensive statistical mechanics is usually introduced in a formal way, using the maximization of entropy. In…
The original canonical ensemble formalism for the nonextensive entropy thermostatistics is reconsidered. It is shown that the unambiguous connection of the statistical mechanics with the equilibrium thermodynamics is provided if the…
The derivation of entropy for cluster methods is reformulated by constructing the probability of a given particle (spin) configuration as a self-consistent product of cluster configuration probabilities. This approach gives an insight into…
The usual canonical Hamiltonian or Lagrangian formalism of classical mechanics applied to macroscopic systems describes energy conserving adiabatic motion. If irreversible diabatic processes are to be included, then the law of increasing…
Monte Carlo simulations using entropic sampling to estimate the number of configurations of a given energy are a valuable alternative to traditional methods. We introduce {\it tomographic} entropic sampling, a scheme which uses multiple…
Noncommutative topological entropy estimates are obtained for polynomial gauge invariant endomorphisms of Cuntz algebras, generalising known results for the canonical shift endomorphisms. Exact values for the entropy are computed for a…
Two recently proposed expressions for the computation of the entropy in the microcanonical ensemble are compared, and their equivalence is proved. These expressions are valid for a certain class of statistical mechanics systems, that can be…
An updated review [1] of nonextensive statistical mechanics and thermodynamics is colloquially presented. Quite naturally the possibility emerges for using the value of q-1 (entropic nonextensivity) as a simple and efficient manner to…
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…
Partial differential equations are ubiquitous in almost all applications of mathematics, where they provide a natural mathematical description of many phenomena involving change in physical, chemical, biological, and social processes. The…
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution.…
Several approximations are made to study the microcanonical formalism that are valid in the thermodynamics limit. Usually it is assumed that: 1)Stirling approximation can be used to evaluate the number of microstates; 2) the surface entropy…
The entanglement entropy of various geometries is calculated for the boundary theory dual to a stack of N Dp-branes. The entanglement entropies are readily expressed in terms of the effective coupling at the appropriate energy scales. The…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
The definition of nonequilibrium entropy is provided for the general nonequilibrium processes by connecting thermodynamics with statistical physics, and the principle of entropy increment in the nonequilibrium processes is also proved in…
I propose a new algorithm, a free energy Monte Carlo algorithm, for calculations where conventional Monte Carlo simulations struggle with ergodicity problems. The simplest version of the proposed algorithm allows for the determination of…
Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional. Two possible definitions of temperature, the usual one and…
For more than 100 years, one of the central concepts in statistical mechanics has been the microcanonical ensemble, which provides a way of calculating the thermodynamic entropy for a specified energy. A controversy has recently emerged…