Related papers: A posteriori error estimator for adaptive local ba…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…
A posteriori estimates give bounds on the error between the unknown solution of a partial differential equation and its numerical approximation. We present here the methodology based on H1-conforming potential and H(div)-conforming…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, (iii) the propagation of…
The recent work [Kurz et al., Numer. Math., 147 (2021)] proposed functional a posteriori error estimates for boundary element methods (BEMs) together with a related adaptive mesh-refinement strategy. Unlike most a posteriori BEM error…
The a posteriori error estimator using the least-squares functional can be used for adaptive mesh refinement and error control even if the numerical approximations are not obtained from the corresponding least-squares method. This suggests…
We present a localized a-posteriori error estimate for the localized reduced basis multi-scale (LRBMS) method [Albrecht, Haasdonk, Kaulmann, Ohlberger (2012): The localized reduced basis multiscale method]. The LRBMS is a combination of…
In this work, we propose and analyze a pointwise a posteriori error estimator for simple eigenvalues of elliptic eigenvalue problems with adaptive finite element methods (AFEMs). We prove the reliability and efficiency of the residual-type…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
In this paper we develop two goal-oriented adaptive strategies for a posteriori error estimation within the generalized multiscale finite element framework. In this methodology, one seeks to determine the number of multiscale basis…
An adaptive algorithm, based on residual type a posteriori indicators of errors measured in $L^{\infty}(L^2)$ and $L^2(L^2)$ norms, for a numerical scheme consisting of implicit Euler method in time and discontinuous Galerkin method in…
This work is concerned with the derivation of a robust a posteriori error estimator for a discontinuous Galerkin method discretisation of linear non-stationary convection-diffusion initial/boundary value problems and with the implementation…
We introduce a residual-based a posteriori error estimator for a novel $hp$-version interior penalty discontinuous Galerkin method for the biharmonic problem in two and three dimensions. We prove that the error estimate provides an upper…
In this paper, a posteriori error estimates of functional type for a stationary diffusion problem with nonsymmetric coefficients are derived. The estimate is guaranteed and does not depend on any particular numerical method. An algorithm…
This paper presents an $hp$ a posteriori error analysis for the 2D Helmholtz equation that is robust in the polynomial degree $p$ and the wave number $k$. For the discretization, we consider a discontinuous Galerkin formulation that is…
The binary Mumford-Shah model is a widespread tool for image segmentation and can be considered as a basic model in shape optimization with a broad range of applications in computer vision, ranging from basic segmentation and labeling to…
We develop the \textit{a posteriori} error analysis of three mixed finite element formulations for rotation-based equations in elasticity, poroelasticity, and interfacial elasticity-poroelasticity. The discretisations use $H^1$-conforming…
This work is concerned with the proof of \emph{a posteriori} error estimates for fully-discrete Galerkin approximations of the Allen-Cahn equation in two and three spatial dimensions. The numerical method comprises of the backward Euler…