Related papers: Lattice Boltzmann Model for Electronic Structure S…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
We develop a new general algorithm for finding a regular tight-binding lattice Hamiltonian in infinite dimensions for an arbitrary given shape of the density of states (DOS). The availability of such an algorithm is essential for the…
In this work, a dynamic-Immersed--Boundary method combined with a BGK-Lattice--Boltzmann technique is developed and critically discussed. The fluid evolution is obtained on a three-dimensional lattice with 19 reticular velocities (D3Q19…
This paper is devoted to the description of the evolution of states of quantum many-particle systems within the framework of a one-particle density operator, which enables to construct the kinetic equations in scaling limits in the presence…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…
We present a kinetic theory for inhomogeneous systems with weak long-range interactions. Starting from the Klimontovich equation and using a quasilinear theory, we obtain a closed kinetic equation describing the relaxation of the…
We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a…
Hybrid-kinetic simulations describe ion-scale kinetic phenomena in space plasmas by considering ions kinetically, i.e. as particles, while electrons are modelled as a fluid. Most of the existing hybrid-kinetic codes neglect the electron…
Recently it was discovered that altering the shape of the meta stable and unstable branches of an equation of state (EOS) can greatly improve the numerical accuracy of liquid and gas densities in the pseudopotential method. Inspired by this…
We derive the Enskog equation utilizing orthonormal vielbein fields, enabling the utilization of arbitrary coordinate systems to characterize spatial geometry. Additionally, we employ an adapted coordinate system in the momentum space,…
We investigate the coupled dynamics of charge and energy in interacting lattice models with dipole conservation. We formulate a generic hydrodynamic theory for this combination of fractonic constraints and numerically verify its…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
We present a new algorithm based on a Cartesian mesh for the numerical approximation of kinetic models for chemosensitive movements set in an arbitrary geometry. We investigate the influence of the geometry on the collective behavior of…
The Quantum Lattice Boltzmann Method (QLBM) has emerged as one of the most promising quantum computing approaches for the numerical simulation of problems in computational fluid dynamics (CFD). The dynamics is formulated in terms of…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
It is well-known that in fluid dynamics an alternative to customary direct solution methods (based on the discretization of the fluid fields) is provided by so-called \emph{particle simulation methods}. Particle simulation methods rely…
Coherent structures (CS) are known to be part of the foundations of turbulent flow dynamics. For a long time, their appearance was believed to be chaotic and unorganized. However, it has been demonstrated through numerical simulations and…
Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to…