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A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
SIAM Journal on Scientific Computing ( IF 3.1 ) Pub Date : 2021-08-04 , DOI: 10.1137/20m1353678
Yangshuai Wang , Huajie Chen , Mingjie Liao , Christoph Ortner , Hao Wang , Lei Zhang

SIAM Journal on Scientific Computing, Volume 43, Issue 4, Page A2785-A2808, January 2021.
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 methods feature on-the-fly classification of atoms during the simulation, allowing the QM and MM subsystems to be updated as needed. In this work, we propose such an adaptive QM/MM method for material defect simulations based on a new residual stemming from an a posteriori error estimator, which provides both lower and upper bounds for the true error. We validate the analysis and illustrate the effectiveness of the new scheme on numerical simulations for material defects.


中文翻译:

自适应 QM/MM 耦合方法的后验误差估计

SIAM Journal on Scientific Computing,第 43 卷,第 4 期,第 A2785-A2808 页,2021 年 1 月。
混合量子/分子力学模型(QM/MM 方法)广泛用于材料和分子模拟,当 MM 模型不能提供足够的精度但纯QM 模型在计算上是令人望而却步的。自适应 QM/MM 耦合方法在模拟过程中对原子进行动态分类,允许根据需要更新 QM 和 MM 子系统。在这项工作中,我们提出了一种用于材料缺陷模拟的自适应 QM/MM 方法,该方法基于源自后验误差估计器的新残差,该方法提供了真实误差的下限和上限。我们验证了分析并说明了新方案对材料缺陷数值模拟的有效性。
更新日期:2021-08-05
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