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We use the density matrix formalism in order to calculate the energy level shifts, in second order on interaction, of an atom in the presence of a perfectly conducting wall in the dipole approximation. The thermal corrections are also…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
The most important recent results in the theory of phase transitions and quantum effects in quantum anharmonic crystals are presented and discussed. In particular, necessary and sufficient conditions for a phase transition to occur at some…
We investigate the phase structure and the equation of state (EoS) for dense two-color QCD (QC$_2$D) at low temperature ($T = 40$ MeV, $32^4$ lattice) for the purpose of extending our previous works~\cite{Iida:2019rah, Iida:2022hyy} at…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
We present the non-perturbative computation of the entropy density in QCD for temperatures ranging from 3 GeV up to the electro-weak scale, using $N_f=3$ flavours of massless O$(a)$-improved Wilson fermions. We adopt a new strategy designed…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…
In order to investigate the nature of the phase transition, we study the finite temperature effective potential for the $\lambda \Phi^4$ theory in the Hartree-Fock approximation, which sums up all the daisy and superdaisy diagrams.
We determine quantum precision limits for estimation of damping constants and temperature of lossy bosonic channels. A direct application would be the use of light for estimation of the absorption and the temperature of a transparent slab.…
The assessment of the thermal properties of walls is essential for accurate building energy simulations that are needed to make effective energy-saving policies. These properties are usually investigated through in-situ measurements of…
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
We employ the Complex Langevin method for simulation of complex-valued actions. First, we show how to test for convergence of the method by explicitely computing boundary terms and demonstrate this in a model. Then we investigate the…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…