Related papers: Computing the Absolute Gibbs Free Energy in Atomis…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Marcus et al. (Marcus P, Ma H and Qiu S L 2002 J. Phys.: Condens. Matter 14 L525) claim that thermodynamic properties of materials under pressure must be computed using the Gibbs free energy $G$, rather than the internal energy $E$. Marcus…
The resource theory with covariant Gibbs-preserving operations, also called enhanced thermal operations, is investigated. We prove that with the help of a correlated catalyst, the state convertibility for any coherent state is fully…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…
We propose a new approach, "structure integration", enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based…
A lattice system of interacting temperature loops, which is used in the Euclidean approach to describe equilibrium thermodynamic properties of an infinite system of interacting quantum particles performing anharmonic oscillations (quantum…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
In this paper we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that do not necessarily satisfy a fluctuation-dissipation relation,…
Using a novel thermodynamic integration scheme, we compute the excess free energy, $\gamma$, of a glass-forming, binary Lennard-Jones liquid in contact with a frozen amorphous wall, formed by particles frozen into a similar structure as the…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
The presented paper is an attempt to investigate the dynamical states of an hydrodynamical isothermal turbulent self-gravitating system using some powerful tools of the classical thermodynamics. Our main assumption, inspired by the work of…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
The dynamical convergence of a system to the thermal distribution, or Gibbs state, is a standard assumption across all of the physical sciences. The Gibbs state is determined just by temperature and the system's energies alone. But at…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
We discuss the computation of the grand canonical partition sum describing hot matter in systems with the Higgs mechanism in the presence of non-zero conserved global charges. We formulate a set of simple rules for that computation in the…