284 citations · 2.1k across the 37 of their papers we have counts for
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Facile ab initio approach for self-localized polarons from canonical transformations
Nien-En Lee, Hsiao-Yi Chen, Jin-Jian Zhou +1
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of…
Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials
Xiao Tong, Marco Bernardi
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accur…
Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
Shiyuan Gao, Hsiao-Yi Chen, Marco Bernardi
Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative pro…
Long-range quadrupole electron-phonon interaction from first principles
Jinsoo Park, Jin-Jian Zhou, Vatsal A. Jhalani +2
Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. Th…
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
Vatsal A. Jhalani, Jin-Jian Zhou, Jinsoo Park +2
First-principles calculations of -ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) -p…
Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
Jin-Jian Zhou, Jinsoo Park, I-Te Lu +3
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon int…