Related papers: Lattice Boltzmann Model for Electronic Structure S…
A novel lattice Boltzmann (LB) model for multiphase flows is developed that complies with the thermodynamic foundations of kinetic theory. By directly devising the collision term for LB equation at the discrete level, a self-tuning equation…
A Quantum Kinetic Master Equation (QKME) for bosonic atoms is formulated. It is a quantum stochastic equation for the kinetics of a dilute quantum Bose gas, and describes the behavior and formation of Bose condensation. The key assumption…
The molecular dynamics lattice gas method maps a molecular dynamics simulation onto a lattice gas using a coarse-graining procedure. This is a novel fundamental approach to derive the lattice Boltzmann method by taking a Boltzmann average…
A theoretical formulation of lattice Boltzmann models on a general curvilinear coordinate system is presented. It is based on a volumetric representation so that mass and momentum are exactly conserved as in the conventional lattice…
The Lattice Boltzmann Method (LBM) is widely recognized as an efficient algorithm for simulating fluid flows in both single-phase and multi-phase scenarios. In this research, a quantum Carleman Linearization formulation of the Lattice…
A new lattice Boltzmann model (LBM) is presented to describe chemically reacting multicomponent fluid flow in homogenised porous media. In this work, towards further generalizing the multicomponent reactive lattice Boltzmann model, we…
We introduce and study a new class of kinetic equations, which arise in the description of nonequilibrium macroscopic dynamics of soliton gases with elastic collisions between solitons. These equations represent nonlinear…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We present a two-way coupled fluid-structure interaction scheme for rigid bodies using a two-population lattice Boltzmann formulation for compressible flows. Arbitrary Lagrangian-Eulerian formulation of the discrete Boltzmann equation on…
The calculation of the optical properties of hot dense plasmas with a model that has self-consistent plasma physics is a grand challenge for high energy density science. Here we exploit a recently developed electronic structure model that…
A lattice Boltzmann (LB) scheme is described which recovers the equations developed by Qian--Sheng for the hydrodynamics of a nematic liquid crystal with a tensor order parameter. The standard mesoscopic LB scalar density is generalised to…
In this paper, we consider the Boltzmann equation with respect to orthonormal vielbein fields in conservative form. This formalism allows the use of arbitrary coordinate systems to describe the space geometry, as well as of an adapted…
Fluid-particle systems are highly sensitive to particle morphologies. While many attempts have been made on shape descriptors and coupling schemes, how to simulate the particle-particle and particle-fluid interactions with a balance between…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Boiling is a complex phenomenon where different non-linear physical interactions take place and for which the quantitative modeling of the mechanism involved is not fully developed yet. In the last years, many works have been published…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…