4 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…
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…
Walking through Hilbert Space with Quantum Computers
Tong Jiang, Jinghong Zhang, Moritz K. A. Baumgarten +6
Computations of chemical systems' equilibrium properties and non-equilibrium dynamics have been suspected of being a "killer app" for quantum computers. This review highlights the…
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(…