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We present a polar coordinate lattice Boltzmann kinetic model for compressible flows. A method to recover the continuum distribution function from the discrete distribution function is indicated. Within the model, a hybrid scheme being…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Quantitative knowledge of electron-phonon coupling is important for many applications as well as for the fundamental understanding of nonequilibrium relaxation processes. Time-resolved diffraction provides direct access to this knowledge…
We present low-energy electron diffraction (LEED) as elastic electron-atom scattering (EEAS) operating in a target crystal waveguide where a Coulombic carrier wave is wavenumber modulated by exchange-correlation (XC) interaction. Carrier…
We present an algorithm for solving the one-dimensional space collisional Boltzmann transport equation (BTE) for electrons in low-temperature plasmas (LTPs). Modeling LTPs is useful in many applications, including advanced manufacturing,…
The purpose of this work is to incorporate numerically, in a discontinuous Galerkin (DG) solver of a Boltzmann-Poisson model for hot electron transport, an electronic conduction band whose values are obtained by the spherical averaging of…
We analyse a linear lattice Boltzmann (LB) formulation for simulation of linear acoustic wave propagation in heterogeneous media. We employ the single-relaxation-time Bhatnagar-Gross-Krook (BGK) as well as the general multi-relaxation-time…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
Based on the extended optical model with the double folding potential, in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed of elastic scattering and…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
To further reduce the lattice thermal conductivity of thermoelectric materials, the technique of embedding nano-inclusions into bulk matrix materials, in addition to point defect scattering via alloying, was widely applied. Differential…
We provide a comprehensive solution to the lattice dynamics problem in the two dimensional Holstein model at finite electron density and finite temperature. We work in the physically relevant adiabatic regime and vary the electron-phonon…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
A novel laser molecular beam epitaxy (LMBE) system for the fabrication of atomically controlled oxides superlattices and an x-ray diffractometer that measures spatially-resolved x-ray diffraction spectra have been developed based on the…
An Enskog-Vlasov finite-difference Lattice Boltzmann (EV-FDLB) for liquid-vapor systems with variable temperature is introduced. The model involves both the simplified Enskog collision operator and the self-consistent force field which…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
We present a boundary integral formulation of electromagnetic scattering by homogeneous bodies that are characterized by linear constitutive equations in the frequency domain. By working with the Cartesian components of the electric, E and…
Approximating the frequency dispersion of the permittivity of materials with simple analytical functions is of fundamental importance for understanding and modeling their optical properties. Quite generally, the permittivity can be treated…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
A mesoscopic multi-component lattice Boltzmann model with short-range repulsion between different species and short/mid-ranged attractive/repulsive interactions between like-molecules is introduced. The interplay between these composite…