Related papers: Lattice Boltzmann Model for Electronic Structure S…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the…
Lattice Boltzmann method (LBM) is particularly well-suited for implementation on quantum circuits owing to its simple algebraic operations and natural parallelism. However, most quantum LBMs fix $\tau$ = 1 to avoid nonlinear collision,…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
Quantum computing holds great promise to accelerate scientific computations in fluid dynamics and other classical physical systems. While various quantum algorithms have been proposed for linear flows, developing quantum algorithms for…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
The lattice Boltzmann model is a simplified kinetic method based on the particle distribution function. We use this method to simulate problems in MEMS, in which the velocity slip near the wall plays an important role. It is demonstrated…
A modified lattice Boltzmann model with a stochastic relaxation mechanism mimicking "virtual'' collisions between free-streaming particles and solid walls is introduced. This modified scheme permits to compute plane channel flows in…
We use a lattice Boltzmann algorithm for liquid-gas coexistence to investigate the steady state interface profile of a droplet held between two shearing walls. The algorithm solves the hydrodynamic equations of motion for the system.…
We introduce a lattice Boltzmann computational scheme capable of modeling thermohydrodynamic flows of monatomic gases. The parallel nature of this approach provides a numerically efficient alternative to traditional methods of computational…
Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
The lattice Boltzmann method has become a standard technique for simulating a wide range of fluid flows. However, the intrinsic coupling of momentum and space discretization restricts the traditional lattice Boltzmann method to regular…