Related papers: A straightforward a posteriori method for reductio…
In this paper, we introduce a novel a posteriori error estimator for the conforming finite element approximation to the H(curl) problem with inhomogeneous media and with the right-hand side only in L^2. The estimator is of the recovery…
In this paper we show how to obtain the exact value of the global error of a conforming mixed approximation of the reaction-convection-diffusion problem. We operate in the framework of functional type a posteriori error control. The error…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
Adaptive quasicontinuum (QC) methods are important methodologies in molecular mechanics for the simulations of materials with defects, intending to achieve the optimal balance of accuracy and efficiency on the fly. In this study, we propose…
We develop a family of mixed finite element methods for a model of nonlinear poroelasticity where, thanks to a rewriting of the constitutive equations, the permeability depends on the total poroelastic stress and on the fluid pressure and…
The main aim of this article is to analyze mixed finite element method for the second order Dirichlet boundary control problem. Therein, we develop both a priori and a posteriori error analysis using the energy space based approach. We…
Nowadays, a posteriori error control methods have formed a new important part of the numerical analysis. Their purpose is to obtain computable error estimates in various norms and error indicators that show distributions of global and local…
We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the $S$-diagnostic. We provide a derivation of the $S$-diagnostic that is rooted in the mathematical analysis of different SRCC…
For the model problem of the heat equation discretized by an implicit Euler method in time and a conforming finite element method in space, we prove the efficiency of a posteriori error estimators with respect to the energy norm of the…
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models are computationally prohibitive. Adaptive QM/MM coupling…
This paper develops a posteriori error estimates of residual type for conforming and mixed finite element approximations of the fourth order Cahn-Hilliard equation $u_t+\De\bigl(\eps \De u-\eps^{-1} f(u)\bigr)=0$. It is shown that the {\it…
In this paper, we study a modified residual-based a posteriori error estimator for the nonconforming linear finite element approximation to the interface problem. The reliability of the estimator is analyzed by a new and direct approach…
This paper is concerned with the analysis and implementation of robust finite element approximation methods for mixed formulations of linear elasticity problems where the elastic solid is almost incompressible. Several novel a posteriori…
In this work we develop an a posteriori error analysis of a conforming mixed finite element method for solving the coupled problem arising in the interaction between a free fluid and a fluid in a poroelastic medium on isotropic meshes in…
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, $\mathcal{E}_{\text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced…
An abstract property (H) is the key to a complete a priori error analysis in the (discrete) energy norm for several nonstandard finite element methods in the recent work [Lowest-order equivalent nonstandard finite element methods for…
In this paper we analyze a posteriori error estimates for a mixed formulation of the linear elasticity eigenvalue problem. A posteriori estimators for the nearly and perfectly compressible elasticity spectral problems are proposed. With a…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
The paper is concerned with the adaptive finite element solution of linear elliptic differential equations using equidistributing meshes. A strategy is developed for defining this type of mesh based on residual-based a posteriori error…