A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
نویسندگان
چکیده
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM do not provide sufficient accuracy but pure QM computationa...
منابع مشابه
A Posteriori Error Estimates for Boundary Element Methods
This paper deals with a general framework for a posteriori error estimates in boundary element methods which is specified for three examples, namely Symm's integral equation, an integral equation with a hypersingular operator, and a boundary integral equation for a transmission problem. Based on these estimates, an analog of Eriksson and Johnson's adaptive finite element method is proposed for ...
متن کاملA review of some a posteriori error estimates for adaptive finite element methods
Recently, the adaptive finite element methods have gained a very important position among numerical procedures for solving ordinary as well as partial differential equations arising from various technical applications. While the classical a posteriori error estimates are oriented to the use in h-methods the contemporary higher order hp-methods usually require new approaches in a posteriori erro...
متن کاملExplicit and Averaging A Posteriori Error Estimates for Adaptive Finite Volume Methods
Local mesh-refining algorithms known from adaptive finite element methods are adopted for locally conservative and monotone finite volume discretizations of boundary value problems for steady-state convection-diffusion-reaction equations. The paper establishes residual-type explicit error estimators and averaging techniques for a posteriori finite volume error control with and without upwind in...
متن کاملAdaptive Finite Element Methods for Conservation Laws Based on a Posteriori Error Estimates
We prove a posteriori error estimates for a nite element method for systems of strictly hyperbolic conservation laws in one space dimension, and design corresponding adaptive methods. The proof of the a posteriori error estimates is based on a strong stability estimate for an associated dual problem, together with the Galerkin orthogonalityof the nite element method. The strong stability estima...
متن کاملA Posteriori Error Estimation for Adaptive Iga Boundary Element Methods
A posteriori error estimation and adaptive mesh-refinement are well-established and important tools for standard boundary element methods (BEM) for polygonal boundaries and piecewise polynomial ansatz functions (see e.g. the seminal work [1] for the derivation of the weighted-residual error estimator and [5] for convergence even with optimal rates). In contrast, the mathematically reliable a po...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: SIAM Journal on Scientific Computing
سال: 2021
ISSN: ['1095-7197', '1064-8275']
DOI: https://doi.org/10.1137/20m1353678