论文标题
分子材料中激子动力学的正式精确，可扩展的模拟
Formally exact, arbitrarily scalable simulations of exciton dynamics in molecular materials
论文作者
论文摘要
激发的状态载体（例如激发量）可以在100 nm上扩散到分子材料中的微米长度尺度，但由于电子和振动度自由度之间的耦合，它们仅在短长度上脱离了。在这里，我们利用激子的局部性自适应地求解了纯状态方程（HOPS）的层次结构。我们证明我们的自适应啤酒花（ADHOPS）方法提供了一种正式精确和大小不变（即O（1））缩放算法，用于模拟中尺度的量子动力学。我们提供了原则上的计算，用于对包含多达1000个分子的线性链的激子扩散。
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.
