QM/MM METHODS FOR CRYSTALLINE DEFECTS. PART 2: CONSISTENT ENERGY AND FORCE-MIXING
QM/MM METHODS FOR CRYSTALLINE DEFECTS. PART 2: CONSISTENT ENERGY AND FORCE-MIXING
复制标题
DOI：
10.1137/15m1041250
复制
发表时间：
2017-01-01
影响因子：
1.6
通讯作者：
Ortner, Christoph
中科院分区：
文献类型：
--
作者：
Chen, Huajie;Ortner, Christoph
我们在紧密结合模型的背景下开发和分析了晶体缺陷的QM/MM（量子/经典）混合方法。QM/MM方法仅在感兴趣的区域（缺陷）中使用精确的量子力学（QM）模型，并切换到计算成本更低的原子间势分子力学（MM）模型来描述晶体体。我们基于两个原则提出了新的基于能量和基于力的质量管理/模型方法：(i)质量管理模型的局部性；（ii）构建MM模型，作为QM模型的明确和可控的近似。这种方法使我们能够根据QM区域的大小严格地建立收敛率。
We develop and analyze QM/MM (quantum/classic) hybrid methods for crystalline defects within the context of the tight-binding model. QM/MM methods employ accurate quantum mechanics (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential molecular mechanics (MM) models to describe the crystalline bulk. We propose new energy-based and force-based QM/MM methods, building on two principles: (i) locality of the QM model; and (ii) constructing the MM model as an explicit and controllable approximation of the QM model. This approach enables us to rigorously establish convergence rates in terms of the size of the QM region.