相关论文: Microcanonical calculations of excess thermodynami…
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…
The microcanonical ensemble has long been a starting point for the development of thermodynamics from statistical mechanics. However, this approach presents two problems. First, it predicts that the entropy is only defined on a discrete set…
We devise a hierarchy of computational algorithms to enumerate the microstates of a system comprising N independent, distinguishable particles. An important challenge is to cope with integers that increase exponentially with system size,…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
The binary additive hard-sphere mixtures have been studied by the Ornstein-Zernike integral equation coupled with the Martynov-Sarkisov (MS) closure approximation. Virial equation of state is computed in the MS approximation. The excess…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are the concept of quasi-equilibrium states, a definition of…
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to…
Influence of the temperature dependent chemical potential on the condensation energy from a ternary Boson-Fermion model of superconductivity is reported, it consist of unbound electrons/holes which are fermions plus two-electron and…
An efficient numerical approach to equilibrium properties of strongly coupled systems which include a subsystem of fermionic quantum particles and a subsystem of classical particles is presented. It uses an improved path integral…
We compute the equation of state, the gap as well as the density fluctuations of a two-component superfluid Fermi gas over the whole range of BEC-BCS crossover at vanishing temperature within the functional renormalisation group approach.…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
The problem of the calculation of equilibrium thermodynamic properties and the establishment of statistical-thermodynamically-consistent finite bound-state partition functions in nonideal multi-component plasma systems is revised within the…
We have obtained an exact expression for the phase-space volume corresponding to a microcanonical ensemble of systems under center of mass, total linear and angular momenta conservation constraints, and arbitrary constraints on the…
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…
We have computed the two and three-particle contribution to the entropy of a Weeks-Chandler-Andersen fluid via molecular dynamics simulations. The three-particle correlation function and entropy were computed with a new method which…
The non extensive thermodynamics of an ideal gas composed by bosons and/or fermions is derived from its partition function for systems with finite chemical potentials. It is shown that the thermodynamical quantities derived in the present…