Related papers: Efficient method for calculation of low-temperatur…
We review the non-zero temperature relaxational dynamics of quantum systems near a zero temperature, second-order phase transition. We begin with the quantum Ising chain, for which universal and exact results for the relaxation rates can be…
We delineate equilibrium phase structure and topological charge distribution of dense two-colour QCD at low temperature by using a lattice simulation with two-flavour Wilson fermions that has a chemical potential $\mu$ and a diquark source…
Conventional derivations of phase boundaries from the Clausius-Clapeyron (CC) relation often employ the constant latent heat approximation to maintain analytical functions of the sublimation and boiling curves. To address the complex…
The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
I review recent developments in determining the QCD phase diagram by means of lattice simulations. Since the invention of methods to side-step the sign problem a few years ago, a number of additional variants have been proposed, and…
The basic elements of the mathematical theory of states of thermal equilibrium of infinite systems of quantum anharmonic oscillators (quantum crystals) are outlined. The main concept of this theory is to describe the states of finite…
We study the quantum fidelity approach to characterize thermal phase transitions. Specifically, we focus on the mixed-state fidelity induced by a perturbation in temperature. We consider the behavior of fidelity in two types of second-order…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
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…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
We present a systematic ab initio study of the thermoelastic properties of hcp osmium as functions of temperature and pressure within the quasi-harmonic approximation (QHA). The precision of the Zero Static Internal Stress Approximation…
The lower mantle of Earth, characterized by pressures of 24-127 GPa and temperatures of 1900-2600 K, is still inaccessible to direct observations. In this work, we investigate by first principles the stability, phase diagram, elastic…
We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem…
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
Phase diagrams chart material properties with respect to one or more external or internal parameters such as pressure or magnetisation; as such, they play a fundamental role in many theoretical and applied fields of science. In this work,…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…