Related papers: Lattice Boltzmann Model for Electronic Structure S…
With a sufficiently fine discretisation, the Lattice Boltzmann Method (LBM) mimics a second order Crank-Nicolson scheme for certain types of balance laws (Farag et al. [2021]). This allows the explicit, highly parallelisable LBM to…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We present a self-consistent kinetic theory for the electronic response of a plasma-facing dielectric solid. Based on the Poisson equation and two sets of spatially separated Boltzmann equations, one for electrons and ions in the plasma and…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
A GPU-accelerated version of the lattice Boltzmann method for efficient simulation of soft materials is introduced. Unlike standard approaches, this method reconstructs the distribution functions from available hydrodynamic variables…
In the last decade, minimal kinetic models, and primarily the Lattice Boltmann equation, have met with significant success in the simulation of complex hydrodynamic phenomena, ranging from slow flows in grossly irregular geometries to fully…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
In this paper, for the first time a theory is formulated that predicts velocity and spatial correlations between occupation numbers that occur in lattice gas automata violating semi-detailed balance. Starting from a coupled BBGKY hierarchy…
We introduce a lattice gas implementation that is based on coarse-graining a Molecular Dynamics (MD) simulation. Such a lattice gas is similar to standard lattice gases, but its collision operator is informed by an underlying MD simulation.…
A new tool for modeling electrochemical kinetics is presented. An extension of the Stochastic Simulation Algorithm framework to electrochemical systems is proposed. The physical justifications and constraints for the derivation of a…
A new lattice method is presented in order to efficiently solve the electrokinetic equations, which describe the structure and dynamics of the charge cloud and the flow field surrounding a single charged colloidal sphere, or a fixed array…
In this work we analyze the stability and convergence properties of a loosely-coupled scheme, called the kinematically coupled scheme, and its extensions for the interaction between an incompressible, viscous fluid and a thin, elastic…
The Enskog-like kinetic approach, recently introduced by us to study strongly inhomogeneous flu- ids, is reconsidered in order to improve the description of the transport coefficients. The approach is based on a separation of the…
A previously proposed [X. Shan and H. Chen, Phys. Rev. E {\bf 47}, 1815, (1993)] lattice Boltzmann model for simulating fluids with multiple components and interparticle forces is described in detail. Macroscopic equations governing the…
We present a highly efficient lattice Boltzmann (LB) kinetic model for thermal liquid-vapor system. Three key components are as beow: (i) a discrete velocity model by Kataoka \emph{et al.} [Phys. Rev. E \textbf{69}, 035701(R)(2004)]; (ii) a…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
Many catalyst devices employ flow through porous structures, which leads to a complex macroscopic mass and heat transport. To unravel the detailed dynamics of the reactive gas flow, we present an all-encompassing model, consisting of…