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The thermal relaxation of a dense gas described by the modified Enskog equation is studied for a closed system in contact with a heat bath. As in the case of the Boltzmann equation, the Helmholtz free energy $\mathcal{F}$ that decreases…
We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
The (2+1)D Georgi-Glashow model is explored at finite temperature in the regime when the Higgs boson is not infinitely heavy. The resulting Higgs-mediated interaction of monopoles leads to the appearance of a certain upper bound for the…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
We estimate the equilibration rate of a nearly homogeneous Higgs field, displaced from its ground state during the onset of an electroweak phase transition. The computation is carried out with Hard Thermal Loop resummed perturbation theory,…
tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…
Using a field-theoretic approach, we systematically generalize the usual semiclassical approximation for a harmonically trapped ideal Bose gas in such a way that its range of applicability is essentially extended. With this we can…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
The thermal relaxation problem between two parallel plates with the same temperature is investigated, aiming to study the behavior of the free energy of the dense gas described by the Enskog equation. Two types of Enskog equation have been…
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…
Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
The Quasi-harmonic Approximation (QHA) is a widely used method for calculating the temperature dependence of lattice parameters and the thermal expansion coefficients from first principles. However, applying QHA to anisotropic systems…
In this study, a finite deformation phase-field formulation is developed to investigate the effect of hygrothermal conditions on the viscoelastic-viscoplastic fracture behavior of epoxy nanocomposites under cyclic loading. The formulation…
We consider the interacting Bose gas in the thermodynamic limit in a large box in $\R^d$ at positive temperature $1/\beta\in(0,\infty)$ with particle density $\sim\rho\in(0,\infty)$. We follow a path-integral approach and adopt from \cite…
Precipitation of the topologically close-packed Fe2Mo Laves phase at the interface between the nuclear fuel and the fuel element cladding can significantly weaken the strength characteristics of the cladding and fuel. Despite the importance…
Applying Gibb's geometrical methods to the thermodynamics of H-plasmas we explore the landscape of the free energy as a function of the degrees of ionization and dissociation. Several approximations for the free energy are discussed. We…
It has recently been suggested that the baryon washout problem of the standard electroweak baryogenesis scenario could be avoided if inflation ends with a period of parametric resonance at a low enough energy density. I present results of…