论文标题
一种简单的方法，可以在附近分子之间跳跃矩阵元素
A simple approach to hopping matrix elements between nearby molecules
论文作者
论文摘要
跳矩阵元素$ t $量化了一对附近分子上边界轨道之间的量子力学耦合。缺乏从DFT计算中确定$ t $的方便且通常适用的方法；仅当相互作用的分子相同且对称放置时，才能从耦合诱导的能量分布中获得$ t $。我们提出了一种简单的方法来确定DFT结果的$ t $，该方法依赖于测量杂交，将杂交对轨道投射到相互作用分子的组成前轨道上，并使用空间离散的波形函数（``Cube Files''）而不是分析表示。我们通过探索$ t $如何取决于在半导体聚合物中发现的典型部分的身份和相对位置来证明该方法。
The hopping matrix element $t$ quantifies the quantum-mechanical coupling between frontier orbitals on a pair of nearby molecules. Convenient and generally applicable methods to determine $t$ from DFT calculations are lacking; $t$ can be obtained from coupling-induced energy splittings only if the interacting molecules are identical and symmetrically placed. We present a simple approach to determine $t$ from DFT results that relies on measuring hybridization, projecting hybridized pair orbitals onto constituent frontier orbitals of the interacting molecules, using spatially discretized wavefunctions (``cube files'') rather than analytical representations. We demonstrate the method by exploring how $t$ depends on the identity and relative placement of typical moieties found in semiconducting polymers.
