2020/08/14 by Leonel Varvelo, Varvelo, Leonel, Jacob K. Lynd +3
Engineering · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Molecular Junctions and Nanostructures
paper · pdf · doi:10.48550/arxiv.2008.06496
openalex publication_date 2020/08/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.