Related papers: Computing the Absolute Gibbs Free Energy in Atomis…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…
To investigate the consequences of component confinement such as at a glass transition and the well-known energy or enthalpy gap (between the glass and the perfect crystal at absolute zero, see text), we follow our previous approach [Phys.…
The main objective of this paper is to study thermodynamics and stability of static electrically charged Born-Infeld black holes in AdS space in D=4. The Euclidean action for the grand canonical ensemble is computed with the appropriate…
A quantum system coupled to a bath at some fixed, finite temperature converges to its Gibbs state. This thermalization process defines a natural, physically-motivated model of quantum computation. However, whether quantum computational…
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…
In this study methods of statistical thermodynamics were applied to white tin - grey tin equilibrium to find if there is any correlation between Debye temperature of an additive and its effect on the equilibrium. Gibbs free energy of the…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
In this work, we show how Gibbs or thermal states appear dynamically in closed quantum many-body systems, building on the program of dynamical typicality. We introduce a novel perturbation theorem for physically relevant weak system-bath…
Gibbs states play a central role in quantum statistical mechanics as the standard description of thermal equilibrium. Traditionally, their use is justified either by a heuristic, a posteriori reasoning, or by derivations based on notions of…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
The intersection of thermodynamics, quantum theory and gravity has revealed many profound insights, all the while posing new puzzles. In this article, we discuss an extension of equilibrium statistical mechanics and thermodynamics…
In this chapter we address the topic of quantum thermodynamics in the presence of additional observables beyond the energy of the system. In particular we discuss the special role that the generalized Gibbs ensemble plays in this theory,…
We provide an extension of a recent approach to study non-equilibrium thermodynamics [Phys. Rev. E 81, 051130 (2010), to be denoted by I in this work] to inhomogeneous systems by considering the latter to be composed of quasi-independent…
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using…
Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a…
In this article it is introduced a theoretical model made in order to perform calculations of the quantum heat of a body that could be acquired or delivered during a thermal transformation of its quantum states. Here the model is mainly…
Using the effective potential approach for composite operators, we have analytically evaluated the truly nonperturbative vacuum energy density in the Abelian Higgs model of dual QCD ground state. This quantity is defined as integrating out…
We discuss inertial effects in systems outside equilibrium within the framework of non-equilibrium thermodynamics. By introducing a Gibbs equation in which the entropy depends on the probability density, we are able to describe a system of…
We study numerically gravitational collapse of a spherically symmetric instanton particle in five dimensions. We show that the late stages of the process are characterized by a nearly constant ``free energy'', the value of which matches…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…