论文标题
自适应QM/mm耦合方法的后验错误估计
A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
论文作者
论文摘要
当MM模型不提供足够的精度，但纯QM模型在计算上是过时的，杂交量子/分子力学模型（QM/mm方法）被广泛用于材料和分子模拟中。自适应QM/mm耦合方法在模拟过程中可以在仿真的原子分类，从而允许根据需要更新QM和MM子系统。在这项工作中，我们提出了基于基于新残差的材料缺陷模拟的自适应QM/mm方法，它是后验误差估计器，它为真实误差提供了下限和上限。我们验证分析并说明新方案对材料缺陷的数值模拟的有效性。
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 based it 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.
