Related papers: Second order kinetic Kohn-Sham lattice model
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Quantum dimer models typically arise in various low energy theories like those of frustrated antiferromagnets. We introduce a quantum dimer model on the kagome lattice which stabilizes an alternative $\mathbb{Z}_2$ topological order, namely…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…
We consider the detailed structure of low energy excitations in the periodic spin-1/2 XXZ Heisenberg chain. By performing a perturbative calculation of the non-linear corrections to the Gaussian model, we determine the exact coefficients of…
Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput. Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the…
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 study the numerical algorithm and error analysis for the Cahn-Hilliard equation with dynamic boundary conditions. A second-order in time, linear and energy stable scheme is proposed, which is an extension of the first-order stabilized…
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…
The leading-order electromagnetic and strong isospin-breaking corrections to the ratio of $K_{\mu 2}$ and $\pi_{\mu 2}$ decay rates are evaluated for the first time on the lattice, following a method recently proposed. The lattice results…
We study the Kohn-Sham scheme for the calculation of the steady state linear response to a harmonic perturbation that is turned on adiabatically. Although in general the exact time dependent exchange-correlation potential cannot be…
We propose a new second-order accurate lattice Boltzmann scheme that solves the quasi-static equations of linear elasticity in two dimensions. In contrast to previous works, our formulation solves for a single distribution function with a…
We present a novel strategy to renormalize lattice operators in QCD+QED, including first order QED corrections to the non-perturbative evaluation of QCD renormalization constants. Our procedure takes systematically into account the mixed…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
A variant of White's density matrix renormalisation group scheme which is designed to compute low-lying energies of one-dimensional quantum lattice models with a large number of degrees of freedom per site is described. The method is tested…
We continue our earlier work [Ana Maria Rey, B. L. Hu, Esteban Calzetta, Albert Roura and Charles W. Clark, Phys. Rev. A 69, 033610 (2004)] on the nonequilibrium dynamics of a Bose Einstein condensate (BEC) selectively loaded into every…
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…
The two-dimensional Hubbard model on the square lattice is studied in the presence of lattice distortions in the adiabatic approximation. The self energy is computed within perturbation theory up to second order, which provides a way for…
A methodology is given to test the QCD $N_f$=2 chiral transition, presently conjectured to be second order. Scaling forms for the correlation length, susceptibilities and equation of state are given which account for finite lattice spacing.…
We present a lattice calculation of the electromagnetic (EM) effects on the masses of light pseudoscalar mesons. The simulations employ 2+1 dynamical flavors of asqtad QCD quarks, and quenched photons. Lattice spacings vary from $\approx…