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An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…

Chemical Physics · Physics 2021-05-14 Jae Woo Park

A residual based {\em a posteriori} error estimator is derived for a quadratic finite element method (fem) for the elliptic obstacle problem. The error estimator involves various residuals consisting the data of the problem, discrete…

Numerical Analysis · Mathematics 2014-04-14 Thirupathi Gudi , Kamana Porwal

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…

Numerical Analysis · Mathematics 2025-05-30 Martin Vohralík , Soleiman Yousef

QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We…

Numerical Analysis · Mathematics 2019-06-26 Huajie Chen , Mingjie Liao , Hao Wang , Yangshuai Wang , Lei Zhang

In this paper, we develop an adaptive Generalized Multiscale Discontinuous Galerkin Method (GMs-DGM) for a class of high-contrast flow problems, and derive a-priori and a-posteriori error estimates for the method. Based on the a-posteriori…

Numerical Analysis · Mathematics 2014-09-12 Eric T. Chung , Yalchin Efendiev , Wing Tat Leung

A new technique of residual-type a posteriori error analysis is developed for the lowest-order Raviart-Thomas mixed finite element discretizations of convection-diffusion-reaction equations in two- or three-dimension. Both centered mixed…

Numerical Analysis · Mathematics 2015-03-26 Shaohong Du , Xiaoping Xie

The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate…

Numerical Analysis · Mathematics 2020-09-25 Vicente Ramm , Jehanzeb H. Chaudhry , Christopher D. Cooper

With the increasing number of compute components, failures in future exa-scale computer systems are expected to become more frequent. This motivates the study of novel resilience techniques. Here, we extend a recently proposed…

Mathematical Software · Computer Science 2018-04-18 Markus Huber , Ulrich Rüde , Barbara Wohlmuth

The core of the Model Predictive Control (MPC) method in every step of the algorithm consists in solving a time-dependent optimization problem on the prediction horizon of the MPC algorithm, and then to apply a portion of the optimal…

Optimization and Control · Mathematics 2021-01-15 Alessandro Alla , Carmen Gräßle , Michael Hinze

We present a new polynomial-free prolongation scheme for Adaptive Mesh Refinement (AMR) simulations of compressible and incompressible computational fluid dynamics. The new method is constructed using a multi-dimensional kernel-based…

Numerical Analysis · Mathematics 2022-10-12 Steven I. Reeves , Dongwook Lee , Adam Reyes , Carlo Graziani , Petros Tzeferacos

Adaptive Finite Element Method (adaptivity) is known to be an effective numerical tool for some ill-posed problems. The key advantage of the adaptivity is the image improvement with local mesh refinements. A rigorous proof of this property…

Mathematical Physics · Physics 2012-10-30 Larisa Beilina , Michael V. Klibanov

Two asymptotically exact a posteriori error estimates are proposed for eigenvalues by the nonconforming Crouzeix--Raviart and enriched Crouzeix-- Raviart elements. The main challenge in the design of such error estimators comes from the…

Numerical Analysis · Mathematics 2019-11-26 Jun Hu , Limin Ma

We consider a framework for the construction of iterative schemes for operator equations that combine low-rank approximation in tensor formats and adaptive approximation in a basis. Under fairly general assumptions, we obtain a rigorous…

Numerical Analysis · Mathematics 2014-03-17 Markus Bachmayr , Wolfgang Dahmen

We consider locally stabilized, conforming finite element schemes on completely unstructured simplicial space-time meshes for the numerical solution of parabolic initial-boundary value problems with variable, possibly discontinuous in space…

Numerical Analysis · Mathematics 2020-03-23 Ulrich Langer , Andreas Schafelner

In this paper, we propose a novel adaptive finite element method for an elliptic equation with line Dirac delta functions as a source term. We first study the well-posedness and global regularity of the solution in the whole domain. Instead…

Numerical Analysis · Mathematics 2022-07-12 Huihui Cao , Hengguang Li , Nianyu Yi , Peimeng Yin

We combine the ideas of atomistic/continuum energy blending and ghost force correction to obtain an energy-based atomistic/continuum coupling scheme which has, for a range of benchmark problems, the same convergence rates as optimal…

Numerical Analysis · Mathematics 2018-06-14 Christoph Ortner , Lei Zhang

This article investigates adaptive mesh refinement procedures for the time-domain wave equation with Neumann boundary conditions, formulated as an equivalent hypersingular boundary integral equation. Space-adaptive and time-adaptive…

Numerical Analysis · Mathematics 2025-08-28 Alessandra Aimi , Giulia Di Credico , Heiko Gimperlein , Chiara Guardasoni

We present an anisotropic $hp-$mesh adaptation strategy using a continuous mesh model for discontinuous Petrov-Galerkin (DPG) finite element schemes with optimal test functions, extending our previous work on $h-$adaptation. The proposed…

Computational Engineering, Finance, and Science · Computer Science 2022-11-22 Ankit Chakraborty , Georg May

Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…

Numerical Analysis · Mathematics 2025-02-27 Junfeng Lu , Hao Wang , Yangshuai Wang

In a recent work, we analyzed a weighted-residual error estimator for isogeometric boundary element methods in 2D and proposed an adaptive algorithm which steers the local mesh-refinement of the underlying partition as well as the…

Numerical Analysis · Mathematics 2017-06-13 Michael Feischl , Gregor Gantner , Alexander Haberl , Dirk Praetorius
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