Related papers: Second order kinetic Kohn-Sham lattice model
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
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…
This work uses a linear relaxation method to develop efficient numerical schemes for the time-fractional Allen-Cahn and Cahn-Hilliard equations. The L1+-CN formula is used to discretize the fractional derivative, and an auxiliary variable…
We propose and implement a lattice scheme for coherently manipulating atomic spins. Using the vector light shift and a superlattice structure, we demonstrate experimentally the capability on parallel spin addressing in double-wells and…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
We present a multi-scale lattice Boltzmann scheme, which adaptively refines particles' velocity space. Different velocity sets, i.e., higher- and lower-order lattices, are consistently and efficiently coupled, allowing us to use the…
The system of cold two-level atoms inside an optical lattice potential has been used to simulate various models encountered in fundamental and condensed-matter physics. When the optical lattice is periodically shaken, some interesting…
In large-momentum effective theory (LaMET), calculating parton physics starts from calculating coordinate-space-$z$ correlation functions $\tilde h(z, a,P^z)$ in a hadron of momentum $P^z$ in lattice QCD. Such correlation functions involve…
Semiclassical spin-coherent kinetic equations can be derived from quantum theory with many different approaches (Liouville equation based approaches, nonequilibrium Green's functions techniques, etc.). The collision integrals turn out to be…
Scattering phase shifts of a meson-meson system in staggered 3-dimensional lattice QED are computed. The main task of the simulation is to obtain a discrete set of two-body energy levels. These are extracted from a 4-point time correlation…
In lattice QCD it is possible, in principle, to determine the parameters in the effective chiral lagrangian (including weak interaction couplings) by performing numerical simulations in the $\epsilon$--regime, i.e. at quark masses where 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,…
In the partition function of the Kondo lattice, spin matrices are exactly replaced by bilinear combinations of Fermi operators with the purely imaginary chemical potential lambda=-i.pi.T/2 (Popov representation). This new representation of…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Here we present a new perspective to the breakdown of ferromagnetic order in two-dimensional spin-lattice models employing the rotation of the underlying lattice. Using an Ising spin system on a square lattice as a prototype, we demonstrate…
In the literature of calculating atomic and molecular structures, most Schrodinger equations are described by Coulomb potential. However, there are also a few literatures that discuss some magnetic correction methods, such as Pauli and…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
We present the first lattice calculation of the B-meson binding energy $\labar$ and of the kinetic energy $\lambda_1/2 m_Q$ of the heavy-quark inside the pseudoscalar B-meson. In order to cancel the ambiguities due to the ultraviolet…