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cond-mat.mtrl-sci2026
Delocalized Coupled-Cluster Theory for Polaron Structure and Dynamics
Hamlin Wu, Moritz K. A. Baumgarten, Tong Jiang +1
Polaron ground states and finite-temperature dynamics remain challenging to simulate because existing methods struggle to combine nonperturbative accuracy, systematic improvability…
cond-mat.mtrl-sci2026
First-Principles Origins of Charge Transport in Molecular Semiconductors
Tong Jiang, Joonho Lee
Charge transport governs organic transistors and photovoltaics, yet predicting it from atomic structure remains challenging. Electron--phonon interactions span disparate frequencie…
cond-mat.mtrl-sci2026
A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
Moritz K. A. Baumgarten, Hamlin Wu, Tong Jiang +1
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our ap…