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首页> 外文期刊>Computer Methods in Applied Mechanics and Engineering >Multiscale Coupling Schemes Spanning The Quantum Mechanical, Atomistic Forcefield, And Continuum Regimes
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Multiscale Coupling Schemes Spanning The Quantum Mechanical, Atomistic Forcefield, And Continuum Regimes

机译：跨越量子力学，原子力场和连续谱体系的多尺度耦合方案

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摘要

Strategies for coupling quantum mechanical (QM), molecular mechanical (MM), and continuum mechanical (CM) methods are described. For QM/MM coupling, we consider two overlapping domain schemes: the widely-used- ONIOM method that involves full overlap, and a new minimal-overlap scheme denoted as the "quantum to molecular mechanical overlapping domain" (QtMMOD) method. In the QtMMOD method, the part of the region that is treated by quantum mechanics does not require MM calculations, which makes the method suitable for systems containing localized regions that cannot be modeled by available empirical potentials. We describe how the QtMMOD method can in turn be coupled to a finite element model by the bridging domain method, another overlapping domain method, yielding a QM/MM/CM model. We also show how the QtMMOD scheme can be used to couple a finite element model directly with a QM model. These coupling methods were used to calculate the fracture properties of graphene sheets containing defects. We obtained good agreement between stress-strain curves and fracture strengths calculated by the three methods and benchmark results of a strictly QM calculation. An extension of an atomistic strain calculation method based on a moving least squares scheme, which is applicable to the treatment of material interfaces, is given.
机译：描述了耦合量子力学（QM），分子力学（MM）和连续体力学（CM）方法的策略。对于QM / MM耦合，我们考虑两个重叠域方案：涉及完全重叠的广泛使用的ONIOM方法，以及一种称为“量子至分子机械重叠域”（QtMMOD）方法的新的最小重叠方案。在QtMMOD方法中，通过量子力学处理的部分区域不需要进行MM计算，这使得该方法适用于包含无法通过可用经验势建模的局部区域的系统。我们描述了如何通过桥接域方法（另一种重叠域方法）将QtMMOD方法依次耦合到有限元模型，从而产生QM / MM / CM模型。我们还展示了如何使用QtMMOD方案将有限元模型直接与QM模型耦合。这些偶联方法用于计算含有缺陷的石墨烯片的断裂性能。通过三种方法计算的应力-应变曲线和断裂强度以及严格的QM计算的基准结果，我们获得了很好的一致性。给出了基于移动最小二乘法的原子应变计算方法的扩展，适用于材料界面的处理。

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