Related papers: A straightforward a posteriori method for reductio…
An posteriori error analysis for the virtual element method (VEM) applied to general elliptic problems is presented. The resulting error estimator is of residual-type and applies on very general polygonal/polyhedral meshes. The estimator is…
This paper presents a study of finite element error estimation of advection-diffusion-reaction equation with spatially variable coefficients. We have derived a priori and a posteriori errors in both energy and L2 norm. We have used…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
In this paper, we derive an a-posteriori error indicator for the Generalized Multiscale Finite Element Method (GMsFEM) framework. This error indicator is further used to develop an adaptive enrichment algorithm for the linear elliptic…
This work reviews goal-oriented a posteriori error control, adaptivity and solver control for finite element approximations to boundary and initial-boundary value problems for stationary and non-stationary partial differential equations,…
Defeaturing, the process of simplifying computational geometries, is a critical step in industrial simulation pipelines for reducing computational cost. Rigorous a posteriori estimators exist for the global energy-norm error introduced by…
We introduce a robust optimization method for flip-free distortion energies used, for example, in parametrization, deformation, and volume correspondence. This method can minimize a variety of distortion energies, such as the symmetric…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possible single and double deprotonations in one hundred small…
The shell correction method is revisited. Contrary to the traditional Strutinsky method, the shell energy is evaluated by an averaging over the number of particles and not over the single-particle energies, which is more consistent with the…
We derive globally reliable a posteriori error estimators for a PDE-constrained optimization problem involving linear models in fluid dynamics as state equation; control constraints are also considered. The corresponding local error…
We introduce a non-iterative energy correction, added on top of the rank-reduced coupled-cluster method with single, double, and triple substitutions, that accounts for excitations excluded from the parent triple excitation subspace. The…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
The paper is concerned with guaranteed a posteriori error estimates for a class of evolutionary problems related to poroelastic media governed by the quasi-static linear Biot equations. The system is decoupled employing the fixed-stress…
A nonlinear Helmholtz (NLH) equation with high frequencies and corner singularities is discretized by the linear finite element method (FEM). After deriving some wave-number-explicit stability estimates and the singularity decomposition for…
In this paper, we give a new type of a posteriori error estimators suitable for moving finite element methods under anisotropic meshes for general second-order elliptic problems. The computation of estimators is simple once corresponding…
We present and analyze an a posteriori error estimator based on mesh refinement for the solution of the hypersingular boundary integral equation governing the Laplacian in three dimensions. The discretization under consideration is a…
In this work we present an a posteriori error indicator for approximation schemes of Runge-Kutta-discontinuous-Galerkin type arising in applications of compressible fluid flows. The purpose of this indicator is not only for mesh adaptivity,…
A function has been proposed to evaluate the electron density model constructed by inverse Fourier transform using the observed structure amplitudes and trial phase set. The strategy of this function is applying an imaginary electron…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…