Related papers: Lattice Boltzmann Model for Electronic Structure S…

A complete formulation is given of an exact kinetic theory for lattice gases. This kinetic theory makes possible the calculation of corrections to the usual Boltzmann / Chapman-Enskog analysis of lattice gases due to the buildup of…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

The impressive progress of the kinetic schemes in the solution of gas dynamics problems and the development of effective parallel algorithms for modern high performance parallel computing systems led to the development of advanced methods…

In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…

Numerical simulations of turbulent flows are well known to pose extreme computational challenges due to the huge number of dynamical degrees of freedom required to correctly describe the complex multi-scale statistical correlations of the…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…

The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…

An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…

The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…

The Gas-Kinetic Scheme (GKS), widely used in computational fluid dynamics for simulating hypersonic and other complicated flow phenomena, is extended in this work to electromagnetic problems by solving Maxwell's equations. In contrast to…

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

This paper proposes a topology optimization method for non-thermal and thermal fluid problems using the Lattice Kinetic Scheme (LKS).LKS, which is derived from the Lattice Boltzmann Method (LBM), requires only macroscopic values, such as…

Recently, a minimal kinetic model for fluid flow, known as entropic lattice Boltzmann method, has been proposed for the simulation of isothermal hydrodynamic flows. At variance with previous Lattice Boltzmann methods, the entropic version…

An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derived. In this work, we present a parameterized representation…

Lattice kinetic equations incorporating the effects of external/internal force fields via a shift of the local fields in the local equilibria, are placed within the framework of continuum kinetic theory. The mathematical treatment reveals…

We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice…

Multi-component lattice Boltzmann models operating in a wide range of fluid viscosity values are developed and examined. The algorithm is constructed with the goal to enable engineering applications without sacrificing simplicity and…