3 papers
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…
physics.chem-ph2025
Resolving the Body-Order Paradox of Machine Learning Interatomic Potentials
Sanggyu Chong, Tong Jiang, Michelangelo Domina +4
In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is dir…