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Enabling large language model agents for high-fidelity many-body perturbation theory calculations
Benran Zhang, Byeongchan Lee, Zien Zhu +6
Many-body perturbation theory (MBPT) methods, including the GW approximation, the GW plus Bethe-Salpeter equation (GW-BSE) method, and GW perturbation theory (GWPT), among others,…
First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
Nick Pant, Sabyasachi Tiwari, Steven G. Louie +2
Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio met…
Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics across momentum space
Zhenfa Zheng, Benran Zhang, Jiawei Ruan +10
The dynamics of optical excitations in materials generally involves intertwined electron-hole (e-h) and electron-phonon (e-ph) interactions out of equilibrium. However, a full theo…
Photogeneration and signatures of coherent phonons in time-resolved photoemission spectroscopy: First-principles time-dependent adiabatic GW approach
Yang-hao Chan, Zhenglu Li, Steven G. Louie
Coherent lattice dynamics can be observed in pump-probe time-resolved and angle-resolved photoemission spectroscopy (TR-ARPES) as a periodic modulation of intensity and energy of p…
Layer-tunable Hubbard bands probed via moiré excitons in MoSe/WS heterostructures
Hongyu Yao, Qiao Li, Chih-En Hsu +5
Moiré superlattices in transition metal dichalcogenide heterostructures provide a highly tunable platform for engineering strongly interacting states at the nanoscale. However, qua…