Journal of chemical theory and computation
Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport.
Hengrui Yang, Zirui Sheng, Liqi Zhou, Zhigang Shuai
Published: 202510.1021/acs.jctc.5c01385
Abstract
We present a Hierarchical Equations of Motion (HEOM) approach in the Matrix Product State (MPS) formalism to simulate carrier transport in molecular aggregates described by an electron-phonon Hamiltonian with bosonic dissipation. Transport properties…
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