Related papers: Computing the Absolute Gibbs Free Energy in Atomis…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing 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…
Motivated by the recent experimental observation of negative absolute temperature states in systems of ultracold atomic gases in optical lattices [Braun et al., Science 339, 52 (2013)], we investigate theoretically the formation of these…
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…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the…
Nuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational overhead. Neglecting NQEs leads to systematic errors in…
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…
The local physical properties of an isolated quantum statistical system in the stationary state reached long after a quench are generically described by the Gibbs ensemble, which involves only its Hamiltonian and the temperature as a…
We analyze free energy and specific heat for fermions interacting with gapless bosons at a quantum-critical point (QCP) in a metal. We use the Luttinger-Ward-Eliashberg formula for the free energy in the normal state, which includes…
In body-centered cubic (bcc) crystals, ${1}{2}111$ screw dislocations exhibit high intrinsic lattice friction as a consequence of their non-planar core structure, which results in a periodic energy landscape known as the Peierls potential,…
A popular Adam--Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy.…
Under the Ansatz that the occupation times of a system with finitely many states are given by the Gibbs distribution, an effective temperature is uniquely determined (up to a choice of scale), and may be computed de novo, without any…
It was shown that in the canonical ensemble the simple exactly soluble statistical model of nuclei decay into nucleons, which is a limiting case of the statistical multifragmentation model, predicts the nuclear first order phase transition…
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature, pressure, and cell volume in the flexible metal-organic…
Recently a number of approaches has been developed to connect the microscopic dynamics of particle systems to the macroscopic properties of systems in nonequilibrium stationary states, via the theory of dynamical systems. This way a direct…
In this short review article, we present recent progress in quantum thermodynamics in the framework with a correlated catalyst. We examine two key properties of thermal operations, the Gibbs preserving property and the covariant property.…