Related papers: Harmonic-to-anharmonic thermodynamic integration m…
In this paper, the coupled Rayleigh-Taylor-Kelvin-Helmholtz instability(RTI, KHI and RTKHI, respectively) system is investigated using a multiple-relaxation-time discrete Boltzmann model. Both the morphological boundary length and…
We investigate the thermodynamic properties of a single inertial probe driven into a nonequilibrium steady-state by random collisions with self-propelled active walkers. The probe and walkers are confined within a gravitational harmonic…
Prethermalization has been extensively studied in systems close to integrability. We propose a more general, yet conceptually simpler, setup for this phenomenon. We consider a---possibly nonintegrable---reference dynamics, weakly perturbed…
This paper investigates the singularities at the vertex of multiply connected angular inhomogeneities for heat conduction and elastic deformation. With the aid of Eshelby's equivalent inclusion method (EIM), each inhomogeneity is simulated…
We investigate numerically the role of thermal instability (TI) as a generator of density structures in the interstellar medium (ISM), both by itself and in the context of a globally turbulent medium. Simulations of the instability alone…
We analyze the statistical mechanics of a free-standing quantum crystalline membrane within the framework of a systematic perturbative renormalization group (RG). A power-counting analysis shows that the leading singularities of correlation…
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two…
Specialized Monte Carlo methods are nowadays routinely employed, in combination with thermodynamic integration (TI), to locate phase boundaries of classical many-particle systems. This is especially useful for the fluid-solid transition,…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
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…
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…
Due to their sub picosecond temporal resolution, coherent Raman spectroscopies have been proposed as a viable extension of Spontaneous Raman (SR) thermometry, to determine dynamics of mode specific vibrational energy content during out of…
Topological insulators (TIs) have attracted immense interest because they host helical surface states. Protected by time-reversal symmetry, they are robust to non-magnetic disorder. When superconductivity is induced in these helical states,…
We present a novel approach to efficiently implement thermal expansion in the quasi-harmonic approximation (QHA) for both isotropic and more importantly, anisotropic expansion. In this approach, we rapidly determine a crystal's equilibrium…
We propose a feasible and effective approach to study quantum thermal transport through anharmonic systems. The main idea is to obtain an {\it effective} harmonic Hamiltonian for the anharmonic system by applying the self-consistent phonon…
Tangencies correspond to singularities of impact systems, separating between impacting and non-impacting trajectory segments. The closure of their orbits constitute the singularity set, which, even in the simpler billiard limit, is known to…
Halide perovskite (HP) semiconductors exhibit unique strong coupling between the electronic and structural dynamics. The high-temperature cubic phase of HPs is known to be entropically stabilized, with imaginary frequencies in the…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
We study the thermodynamics of the symmetry-improved Cornwall-Jackiw-Tomboulis (SICJT) formalism and apply it to a low-energy effective theory of QCD. In the symmetry-improved formulation, Ward-Takahashi identities are restored by auxiliary…
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…