转移哈密顿量子力学在多尺度模拟中的应用
An Application of Transfer Hamiltonian Quantum Mechanics to Multi-Scale Modeling
摘要：
在量子/经典（QM/CM）多尺度模型划分方法中，由于从头计算的计算量太大而不能应用于整个样品，常常被迫在量子（QM）域中引入不受控制的环境（CM）唯象效应。我们提出了一种方法，在该方法中，两个定性不同的组件的CM区域的状态的信息被纳入到QM计算。首先，构造来描述最近邻交换相互作用的化学的伪原子替换在CM和QM区域的边界处的原子。第二，由于长程库仑相互作用的CM体环境的剩余效果是在偶极子建模。我们已经在二氧化硅纳米棒和3元二氧化硅环中测试了这种分区方法，对于该方法，整个系统的从头计算量子数据可用于评估所提出的分区方法的质量。
英文摘要：
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are computationally too intensive to be applied to the whole sample. We propose a method, in which two qualitatively different components of the information about the state of the CM region are incorporated into the QM calculations. First, pseudoatoms constructed to describe the chemistry of the nearest neighbor exchange interactions replace the atoms at the boundary of the CM and the QM regions. Second, the remaining effect of the CM bulk environment due to long-range Coulombic interactions is modeled in terms of dipoles. We have tested this partitioning method in a silica nanorod and a 3-membered silica ring for which ab initio quantum data for the whole system is available to assess the quality of the proposed partitioning method.
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