Related papers: First-principles study of temperature-dependent di…
Using the methods of computer modeling this scientific paper studies the special features of diffusion of the particles subjected to the external periodic force in the crystal lattice. The particle motion is described by a Langevin…
Detailed calculations of the transport coefficients of a recently introduced particle-based model for fluid dynamics with a non-ideal equation of state are presented. Excluded volume interactions are modeled by means of biased stochastic…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
A quantitative theory is developed, which accounts for heating artifacts in three-pulse photon echo (3PE) experiments. The heat diffusion equation is solved and the average value of the temperature in the focal volume of the laser is…
We develop a microscopic approach to the consistent construction of the kinetic theory of dilute weakly ionized gases of hydrogen-like atoms. The approach is based on the framework of the second quantization method in the presence of bound…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…
Collective diffusion coefficient in a one dimensional lattice gas adsorbate is calculated using variational approach. Particles interact via either a long-range, or a long range electron-gas-mediated (for a metallic substrate), or a…
Using quantum gas microscopy we study the late-time effective hydrodynamics of an isolated cold-atom Fermi-Hubbard system subject to an external linear potential (a "tilt"). The tilt is along one of the principal directions of the…
We analyse the dynamics of a two dimensional system of interacting active dumbbells. We characterise the mean-square displacement, linear response function and deviation from the equilibrium fluctuation-dissipation theorem as a function of…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
The theory of quasi-neutral equilibrium states of charges above liquid dielectric surface is built. This theory is based on first principles of quantum statistics for systems, comprising many identical particles. The proposed approach is…
Many important properties of granular fluids can be represented by a system of hard spheres with inelastic collisions. Traditional methods of nonequilibrium statistical mechanics are effective for analysis and description of the inelastic…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
An expression for the two-particle relaxation time of collective excitations on a distorted Fermi surface in the diffusion approach to kinetic theory is obtained. The general case of momentum-dependent diffusion and drift coefficients is…
A generic property of a first-order phase transition in equilibrium, and in the limit of large entropy per unit of conserved charge, is the smallness of the isentropic speed of sound in the ``mixed phase''. A specific prediction is that…
Helium diffusion in metals is the basic requirement of nucleation and growth of bubble, which gives rise to adverse degradation effects on mechanical properties of structural materials in reactors under irradiation. Lattice based Kinetic…
Escape of $\alpha$-particles from a burning or an ignited burning deuterium-tritium (DT) fuel with temperature up to more than tens keV is very important in inertial confinement fusion, which can significantly influence not only the hot…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…