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The transport properties of matter have been widely investigated. In particular, shear viscosity over a wide parameter space is crucial for various applications, such as designing inertial confinement fusion (ICF) targets and determining…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
A physical model based on a Monte-Carlo approach is proposed to calculate the ionization dynam- ics of warm dense matters (WDM) within particle-in-cell simulations, and where the impact (col- lision) ionization (CI), electron-ion…
We combine the shoving model of $T$-dependent viscosity of supercooled liquids with the Zwanzig-Mountain formula for the high-frequency shear modulus, using the $g(r)$ of MD simulations of metal alloys as the input. This scheme leads to a…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
The recently proposed non-additive stochastic model (NSM) offers a coherent physical interpretation for diffusive phenomena in glass-forming systems. This model presents non-exponential relationships between viscosity, activation energy,…
In glasses and other disordered materials, measurements of the vibrational density of states reveal that an excess number of long-wavelength (low-frequency) modes, as compared to the Debye scaling seen in crystalline materials, is…
Calculating viscosity in multicompoinent metallic melts is a challenging task for both classical and \textit{ab~initio} molecular dynamics simulations methods. The former may not to provide enough accuracy and the latter is too resources…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Random walk is an explainable approach for modeling natural processes at the molecular level. The Random Permutation Set Theory (RPST) serves as a framework for uncertainty reasoning, extending the applicability of Dempster-Shafer Theory.…
A consistent averaging technique, using the weighted residual integral boundary layer (WRIBL) method, is presented for flow through a thin-gap geometry wherein the fluid's viscosity varies across the gap. In such situations, the flow has a…
We construct a quantum mechanical model of perfectly isotropic amorphous solids as fuzzy crystals and establish an analytical theory of vibrations for glasses at low temperature. Our theoretical framework relies on the basic principle that…
This paper presents a comprehensive investigation into the modeling of rotor wake velocities, in a simplistic manner, using the Viscous Vortex Particle Method (VVPM). The study aims to accurately simulate wind velocities in the wake of…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
Ultra-fast laser experiments yield increasingly reliable data on warm-dense matter (WDM), but rely on entrenched simplistic theoretical models. We re-analyze two topical experiments, avoiding (i) {\it ad hoc} core-repulsion models, (ii)…
Contrary to the case of solids and gases, where Debye theory and kinetic theory offer a good description for most of the physical properties, a complete theoretical understanding of the vibrational and thermodynamic properties of liquids is…