Related papers: A straightforward a posteriori method for reductio…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
The Finite Element Method (FEM) is a well-established procedure for computing approximate solutions to deterministic engineering problems described by partial differential equations. FEM produces discrete approximations of the solution with…
The method of sub-iteration, which was previously applied to the higher-order coupled cluster amplitude equations, is extended to the case of the coupled cluster $\Lambda$ equations. The sub-iteration procedure for the $\Lambda$ equations…
We derive efficient and reliable goal-oriented error estimations, and devise adaptive mesh procedures for the finite element method that are based on the localization of a posteriori estimates. In our previous work [SIAM J. Sci. Comput.,…
We develop and analyse residual-based a posteriori error estimates for the virtual element discretisation of a nonlinear stress-assisted diffusion problem in two and three dimensions. The model problem involves a two-way coupling between…
We consider the a posteriori error estimation for convection-diffusion-reaction equations in both diffusion-dominated and convection/reaction-dominated regimes. We present an explicit hybrid estimator, which, in each regime, is proved to be…
An a posteriori verification method is proposed for the generalized real-symmetric eigenvalue problem and is applied to densely clustered eigenvalue problems in large-scale electronic state calculations. The proposed method is realized by a…
In this paper we consider a sub-diffusion problem where the fractional time derivative is approximated either by the L1 scheme or by Convolution Quadrature. We propose new interpretations of the numerical schemes which lead to a posteriori…
We shall establish the convergence of an adaptive conforming finite element method for the reconstruction of the distributed flux in a diffusion system. The adaptive method is based on a posteriori error estimators for the distributed flux,…
The state-of-the art proof of a global inf-sup condition on mixed finite element schemes does not allow for an analysis of truly indefinite, second-order linear elliptic PDEs. This paper, therefore, first analyses a nonconforming finite…
Motivated by problems in contact mechanics, we propose a duality approach for computing approximations and associated a posteriori error bounds to solutions of variational inequalities of the first kind. The proposed approach improves upon…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
We derive a posteriori error estimates for the hybridizable discontinuous Galerkin (HDG) methods, including both the primal and mixed formulations, for the approximation of a linear second-order elliptic problem on conforming simplicial…
We propose a novel a posteriori error estimator for the N\'ed\'elec finite element discretization of time-harmonic Maxwell's equations. After the approximation of the electric field is computed, we propose a fully localized algorithm to…
We derive a reliable a posteriori error estimate for a cell-centered finite volume scheme approximating a cross-diffusion system modeling ion transport through nanopores. To this end, we derive a stability framework that is independent of…
Defeaturing consists in simplifying geometrical models by removing the geometrical features that are considered not relevant for a given simulation. Feature removal and simplification of computer-aided design models enables faster…
In this work we derive a posteriori error estimates for the convection-diffusion-reaction equation coupled with the Darcy-Forchheimer problem by a nonlinear external source depending on the concentration of the fluid. We introduce the…
The estimation of a density profile from experimental data points is a challenging problem, usually tackled by plotting a histogram. Prior assumptions on the nature of the density, from its smoothness to the specification of its form, allow…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…