相关论文: Finite-size correction in many-body electronic str…

Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…

Clean metallic superlattice systems composed of alternating layers of superconducting and normal materials are considered, particularly aspects of the proximity effect as it affects the critical temperature. A simple model is used to…

We introduce quantitative and robust tools to control the numerical accuracy in simulations performed using the Multiscale Finite Element Method (MsFEM). First, we propose a guaranteed and fully computable a posteriori error estimate for…

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…

We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…

The effect of finite size of hadrons on the QCD phase diagram is analyzed using relativistic mean field model for the hadronic phase and the Bag model for the QGP phase. The corrections to the EOS for hadronic phase are incorporated in a…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

We present the finite-size scaling theory of one-dimensional quantum critical systems in the presence of boundaries. While the finite-size spectrum in the conformal limit, namely of a conformal field theory with conformally invariant…

This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…

The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…

We study the finite volume approximation of strong solutions to nonlinear systems of conservation laws. We focus on time-explicit schemes on unstructured meshes, with entropy satisfying numerical fluxes. The numerical entropy dissipation is…

Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…

This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…

In this work we analyze how effects of finite size may modify the thermodynamics of a system of strongly interacting fermions that we model using an effective field theory with four-point interactions at finite temperature and density and…

We study numerically finite-size corrections in scaling relations for roughness distributions of various interface growth models. The most common relation, which considers the average roughness $<w_2>$ as scaling factor, is not obeyed in…

We study finite size effects for the gap of the quasiparticle excitation spectrum in the weakly interacting regime one-dimensional Hubbard model with on-site attraction. Two type of corrections to the result of the thermodynamic limit are…

Shell effects reflects irregularities of physical quantities caused by a discrete energy spectrum. The theory of the shell effects by Kirzhnits and Shpatakovskaya is valid only at relatively low densities providing for oscillations of…

Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…

In this note we introduce a method to calculate the finite volume corrections to the mean field results for the free energy when replica symmetry is broken at one-step. We find that the naive results are modified by the presence of…