7 papers
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…
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…
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…
Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
Tong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos +6
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(…
Ab Initio Polaron Wave Functions
Paul J. Robinson, Joonho Lee, Ankit Mahajan +1
In this work we demonstrate that accurate ground state wave functions may be constructed for polarons in a fully ab initio setting across the wide range of couplings associated wit…
Structure and dynamics of electron-phonon coupled systems using neural quantum states
Ankit Mahajan, Paul J. Robinson, Joonho Lee +1
In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and syst…