Related papers: A Posteriori Error Estimates for Adaptive QM/MM Co…
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…
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…
Adaptive atomistic/continuum (a/c) coupling method is an important method for the simulation of material and atomistic systems with defects to achieve the balance of accuracy and efficiency. Residual based a posteriori error estimator is…
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…
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…
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…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, 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…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
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 introduce quantitative and robust tools to control the numerical accuracy in simulations performed using the Multiscale Finite Element Method (MsFEM). First, we propose a guaranteed and fully computable a posteriori error estimate for…
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…
This paper introduces a new computational methodology for determining a-posteriori multi-objective error estimates for finite-element approximations, and for constructing corresponding (quasi-)optimal adaptive refinements of finite-element…
We present an a posteriori error analysis for the mixed virtual element method (mixed VEM) applied to second order elliptic equations in divergence form with mixed boundary conditions. The resulting error estimator is of residual-type. It…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
An explicit and computable error estimator for the $hp$ version of the virtual element method (VEM), together with lower and upper bounds with respect to the exact energy error, is presented. Such error estimator is employed to provide $hp$…
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…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
In model checking for regressions, nonparametric estimation-based tests usually have tractable limiting null distributions and are sensitive to oscillating alternative models, but suffer from the curse of dimensionality. In contrast,…