Simulating exciton transport with complex absorbing potentials.

Authors

Dimitri Bazile, Justin Caram, Chern Chuang, Daniel Neuhauser

Published in

The Journal of chemical physics. Volume 165. Issue 7. Aug 21, 2026.

Abstract

We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this framework, CAPs act as non-Hermitian reservoirs and sinks, enabling an effective assessment of transport efficiency. We apply this approach to cyanine dye aggregates to examine how vacancy defects and system size influence exciton transport in two-dimensional sheets and quasi-one-dimensional tubes. We further introduce a CAP-based classification scheme that links molecular packing in two-dimensional aggregates to their transport behavior. Our results demonstrate how aggregate topology and structural disorder govern exciton transport and provide design principles for developing materials with enhanced energy transport.

PMID:
42607180
Bibliographic data and abstract were imported from PubMed on 18 Aug 2026.

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