Related papers: Efficient method for calculation of low-temperatur…
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…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
The interquark potential in charmonium states is calculated for the first time in both the zero and non-zero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavours were used with…
Under heating, $\alpha$-AlF$_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the $T$=0 energy surface in the structural parameter space,…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
The simplest version of a class of toy models for QCD is presented. It is a Lipkin-type model, for the quark-antiquark sector, and, for the gluon sector, gluon pairs with spin zero are treated as elementary bosons. The model restricts to…
We present recent results on thermodynamics of QCD with almost physical light quark masses and a physical strange quark mass value. These calculations have been performed with an improved staggerd action especially designed for finite…
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…
We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…
Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and…
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…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
The Clausius-Clapeyron relation and its analogs in other first-order phase transitions, such as type-I superconductors, are derived using very elementary methods, without appealing to the more advanced concepts of entropy or Gibbs free…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
By using the finite temperature quantum field theory, we calculate the finite temperature effective potential and extend the improved quark mass density-dependent model to finite temperature. It is shown that this model can not only…
Motivated by the precedent study of Ordenes-Huanca and Velazquez [JSTAT \textbf{093303} (2016)], we address the study of a simple model of a pure non-neutral plasma: a system of identical non-relativistic charged particles confined under an…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…