Related papers: Efficient method for calculation of low-temperatur…
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…
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…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
The athermal quasistatic (AQS) method is a powerful technique to study the mechanical behavior of disordered systems. However, its applicability is limited to temperatures near zero, where thermal activation is unlikely. In this work, we…
We use the linear sigma model coupled to quarks, together with a plausible location of the critical end point (CEP), to study the chiral symmetry transition in the QCD phase diagram. We compute the effective potential at finite temperature…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
We investigate to what extent the specific heat of amorphous silica can be calculated within the harmonic approximation. For this we use molecular dynamics computer simulations to calculate, for a simple silica model (the BKS potential),…
Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
Finite-temperature, grand-canonical computations based on field theory are widely applied in areas including condensed matter physics, ultracold atomic gas systems, and lattice gauge theory. However, these calculations have computational…
The Equation of State and the properties of matter in the high temperature deconfined phase are analyzed by a quasiparticle approach for $T> 1.2~T_c$. In order to fix the parameters of our model we employ the lattice QCD data of energy…
To address the effects of lattice anharmonicity across the perovskite to post-perovskite transition in MgSiO$_3$, we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on \textit{ab initio} molecular…
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…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Low temperature analysis of nonequilibrium systems requires finding the states with the longest lifetime and that are most accessible from other states. We determine these dominant states for a one-dimensional diffusive lattice gas subject…
Consider a model of particles (nucleons) which has a two-body interaction which leads to bound composites with saturation properties. These properties are : all composites have the same density and the ground state energies of composites…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…