Related papers: Efficient a Posteriori Error Control of a Consiste…
Atomistic/continuum coupling methods aim to achieve optimal balance between accuracy and efficiency. Adaptivity is the key for the efficient implementation of such methods. In this paper, we carry out a rigorous a posteriori analysis of the…
We consider the a posteriori error estimation for an atomistic-to-continuum cou- pling scheme for a generic one-dimensional many-body next-nearest-neighbour interaction model in 1D. We derive and rigorously prove the efficiency of the…
The efficient and accurate simulation of material systems with defects using atomistic- to-continuum (a/c) coupling methods is a topic of considerable interest in the field of computational materials science. To achieve the desired balance…
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…
In this paper, we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum (a/c) coupling with finite range interactions in two dimensions. We have…
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…
We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…
We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and computational efficiency, offering advantages over pure QM…
Recovery type a posteriori error estimators are popular, particularly in the engineering community, for their computationally inexpensive, easy to implement, and generally asymptotically exactness. Unlike the residual type error estimators,…
An element based adaptation method is developed for an anisotropic a posteriori error estimator. The adaptation does not make use of a metric, but instead equidistributes the error over elements using local mesh modifications. Numerical…
The purpose of this work is the design and analysis of a reliable and efficient a posteriori error estimator for the so-called pointwise tracking optimal control problem. This linear-quadratic optimal control problem entails the…
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…
This paper introduces an explicit residual-based a posteriori error analysis for the symmetric mixed finite element method in linear elasticity after Arnold-Winther with pointwise symmetric and H(div)-conforming stress approximation.…
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…
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…
We derive a posteriori error estimators for an optimal control problem governed by a convection-reaction-diffusion equation; control constraints are also considered. We consider a family of low-order stabilized finite element methods 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…
Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…
We propose and analyze a goal-oriented a posteriori error estimator for the atomistic-continuum modeling error in the quasicontinuum method. Based on this error estimator, we develop an algorithm which adaptively determines the atomistic…