分子材料中激子动力学的形式精确、任意可缩放的模拟
Formally exact, arbitrarily scalable simulations of exciton dynamics in molecular materials
摘要：
诸如激子的激发态载流子可以在分子材料中以100 nm至微米的长度尺度扩散，但是由于电子和振动自由度之间的耦合，它们仅在短的长度尺度上离域。在这里，我们利用激子的局部性来自适应地求解纯态方程（HOPS）的层次。我们证明了我们的自适应HOPS（adHOPS）方法提供了一个形式上精确和大小不变（即O（1））的尺度算法模拟介观量子动力学。我们提供的激子扩散的线性链包含多达1000个分子的原理证明计算。
英文摘要：
Excited state carriers, such as excitons, can diffuse on the 100 nm to micron length scale in molecular materials, but they only delocalize over short length scales due to coupling between electronic and vibrational degrees-of-freedom. Here, we leverage the locality of excitons to adaptively solve the hierarchy of pure states equations (HOPS). We demonstrate that our adaptive HOPS (adHOPS) methodology provides a formally exact and size-invariant (i.e. O(1)) scaling algorithm for simulating mesoscale quantum dynamics. We provide proof-of-principle calculations for exciton diffusion on linear chains containing up to 1000 molecules.
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