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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…
A novel approach for studying phase transitions in systems with quantum degrees of freedom is discussed. Starting from the microscopic hamiltonian of a quantum model, we first derive a set of exact differential equations for the free energy…
We calculate the quantum phase transition for a homogeneous Bose gas in the plane of s-wave scattering length a_s and temperature T. This is done by improving a one-loop result near the interaction-free Bose-Einstein critical temperature…
We present precise path-integral Monte-Carlo results for the thermodynamics of a homogeneous dilute Bose gas. Pressure and energy are calculated as a function of temperature both below and above the Bose-Einstein transition. Specifically,…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
We present a theory and a calculation scheme of structural optimization at finite temperatures within the quasiharmonic approximation (QHA). The theory is based on an efficient scheme of updating the interatomic force constants with the…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
The electroweak phase transition is investigated by means of the perturbatively calculated high temperature effective potential. An analytic result to order $g^4,\lambda^2$ is presented for the Abelian Higgs model, the SU(2)-Higgs model and…
In studies of the QCD deconfining phase transition or crossover by means of heavy ion experiments, one ought to be concerned about non-equilibrium effects due to heating and cooling of the system. Motivated by this, we look at hysteresis…
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…
Direct evaluation of the 1-loop fluctuation determinant of non-static degrees of freedom in a complete static background is advocated to be more efficient for the determination of the effective three-dimensional model of the electroweak…
The interacting quantum Bose gas is a random ensemble of many Brownian bridges (cycles) of various lengths with interactions between any pair of legs of the cycles. It is one of the standard mathematical models in which a proof for the…
The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the use of hybrid exchange-correlation PBE0 functional gives…
We discuss several general aspects of the free energy of the standard model at high temperatures. In particular the Clausius-Clapeyron equation is shown to yield a relation between the latent heat and the jump in the order parameter. The…
In the realm of thermal expansion determination, the quasiharmonic approximation (QHA) stands as a widely embraced method for discerning minima of free energies across diverse temperatures such that the temperature dependence of lattice…