From the 1 of 5 linked papers with an AI index.
5 papers
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
The paper presents a first‑principles time‑dependent GW method that includes electron‑phonon interactions to model how coherent phonons are generated and observed in pump‑probe tim…
GPU acceleration of non-equilibrium Green's function calculation using OpenACC and CUDA FORTRAN
Jia Yin, Khaled Z. Ibrahim, Mauro Del Ben +3
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses…
Excitonic effects on infrared vibrational and Raman spectroscopy from first principles
Yang-Hao Chan, Zhenglu Li, Steven G. Louie
We develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. Our method is based on a pertur…
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +4
Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such pr…