A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
Yangshuai Wang, Huajie Chen, Mingjie Liao, Christoph Ortner, Hao Wang, Lei Zhang
Abstract
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.