5.1k citations · 6.6k across the 38 of their papers we have counts for
23 papers · 1 filter
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…
Many-Body Correlation Effects in Fröhlich Electron-Phonon Coupling
Zien Zhu, Chih-En Hsu, Benran Zhang +5
In compound semiconductors and insulators, the polar electron-phonon coupling diverges at long range, known as the Fröhlich interaction. Modern first-principles electron-phonon cal…
Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
Benran Zhang, Daniel Weinberg, Chih-En Hsu +9
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum…
Moiré excitons in generalized Wigner crystals
Jing-Yang You, Chih-En Hsu, Zien Zhu +8
Moiré superlattices of transition-metal dichalcogenide bilayers host strong Coulomb interactions residing in narrow electron bands, leading to correlated insulating states at fract…
Correlation between Exciton Dynamics and Spin Structure in van der Waals Antiferromagnet NiPS3
Kang Wang, Yingchen Peng, Boying Huang +8
The emerging magnetic van der Waals (vdW) materials provide a platform for exploring novel physics regarding magnetism in low dimensions and developing ultrathin spintronic applica…
Non-excitonic mechanism for electronic and structural phase transitions in Ta2Ni(Se,S)5
Weichen Tang, Zhenglu Li, Cheng Chen +2
We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that h…
Theory of ab initio downfolding with arbitrary range electron-phonon coupling
Norm M. Tubman, Christopher J. N. Coveney, Chih-En Hsu +6
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, t…
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…
Phonon screening of excitons in atomically thin semiconductors
Woncheol Lee, Antonios M. Alvertis, Zhenglu Li +4
Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently,…
Phonon screening and dissociation of excitons at finite temperatures from first principles
Antonios M. Alvertis, Jonah B. Haber, Zhenglu Li +4
The properties of excitons, or correlated electron-hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is th…
Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
Zhenglu Li, Gabriel Antonius, Yang-Hao Chan +1
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This wor…
Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation
Jiawei Ruan, Zhenglu Li, Chin Shen Ong +1
Manipulating quantum states through light-matter interactions has been actively pursued in two-dimensional (2D) materials research. Significant progress has been made towards the o…
Exciton-Driven Renormalization of Quasiparticle Band Structure in Monolayer MoS2
Yi Lin, Yang-hao Chan, Woojoo Lee +7
Optical excitation serves as a powerful approach to control the electronic structure of layered Van der Waals materials via many-body screening effects, induced by photoexcited fre…
Optical and magneto-optical properties of ferromagnetic monolayer CrBr: A first-principles and plus Bethe-Salpeter equation study
Meng Wu, Zhenglu Li, Steven G. Louie
The discovery of atomically thin two-dimensional (2D) magnetic semiconductors has triggered enormous research interest recently. In this work, we use first-principles many-body per…
Physical origin of giant excitonic and magneto-optical responses in two-dimensional ferromagnetic insulators
Meng Wu, Zhenglu Li, Ting Cao +1
The recent discovery of magnetism in atomically thin layers of van der Waals crystals has created great opportunities for exploring light-matter interactions and magneto-optical ph…
Electron-Phonon Coupling from Linear-Response Theory within the Method: Correlation-Enhanced Interactions and Superconductivity in BaKBiO
Zhenglu Li, Gabriel Antonius, Meng Wu +2
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the method. This approach, named …
Gate Switchable Transport and Optical Anisotropy in 90° Twisted Bilayer Black Phosphorus
Ting Cao, Zhenglu Li, Diana Y. Qiu +1
Anisotropy describes the directional dependence of a material's properties such as transport and optical response. In conventional bulk materials, anisotropy is intrinsically relat…
Generation of Anisotropic Massless Dirac Fermions and Asymmetric Klein Tunneling in Few-Layer Black Phosphorus Superlattices
Zhenglu Li, Ting Cao, Meng Wu +1
Artificial lattices have been employed in many two-dimensional systems, including those of electrons, atoms and photons, in a quest for massless Dirac particles with flexibility an…
What Is Armchair-Zigzag Grain Boundary Structure in Graphene?
Zheng-Lu Li, Hai-Yuan Cao, Ji-Hui Yang +4
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to searc…
Strong single-ion anisotropy and anisotropic interactions of magnetic adatoms induced by topological surface states
Z. L. Li, J. H. Yang, G. H. Chen +3
The nature of the magnetism brought about by Fe adatoms on the surface of the topological insulator Bi2Se3 was examined in terms of density functional calculations. The Fe adatoms…