5.1k citations · 6.6k across the 38 of their papers we have counts for
40 papers
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…
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…
Correlated insulating states in slow Dirac fermions on a honeycomb moir{é} superlattice
Dongyang Yang, Jing Liang, Haodong Hu +8
Strong Coulomb repulsion is predicted to open a many-body charge gap at the Dirac point of graphene, transforming the semimetal into a Mott insulator. However, this correlated insu…
Unveiling the nature of collective charge excitations in a cuprate superconductor
Xunyang Hong, Yujie Yan, Leonardo Martinelli +33
Emergent symmetry breakings in condensed matter systems are often intimately linked to collective excitations. For example, the intertwined spin-charge stripe order in cuprate supe…
IsoME: Streamlining High-Precision Eliashberg Calculations
Eva Kogler, Dominik Spath, Roman Lucrezi +5
This paper introduces the Julia package IsoME, an easy-to-use yet accurate and robust computational tool designed to calculate superconducting properties. Multiple levels of approx…
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…
Phonon-mediated electron attraction in SrTiO via the generalized Fröhlich and deformation potential mechanisms
Christopher J. N. Coveney, Norm M. Tubman, Chih-En Hsu +6
Superconductivity in doped SrTiO was discovered in 1964, the first superconducting transition observed in a doped semiconductor. However, the mechanism of electron pairing in S…
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…
Diverse Manifestations of Electron-Phonon Coupling in a Kagome Superconductor
Jing-Yang You, Chih-En Hsu, Mauro Del Ben +1
Recent angle-resolved photoemission spectroscopy (ARPES) experiments on a kagome metal CsVSb revealed distinct multimodal dispersion kinks and nodeless superconducting gaps…
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…
Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5
Cheng Chen, Weichen Tang, Xiang Chen +17
During a band-gap-tuned semimetal-to-semiconductor transition, Coulomb attraction between electrons and holes can cause spontaneously formed excitons near the zero-band-gap point,…
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…
Imaging Moiré Excited States with Photocurrent Tunneling Microscopy
Hongyuan Li, Ziyu Xiang, Mit H. Naik +12
Moiré superlattices provide a highly tunable and versatile platform to explore novel quantum phases and exotic excited states ranging from correlated insulators1-17 to moiré excito…
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…
Two-gap superconductivity and decisive role of rare-earth electrons in infinite-layer nickelates
Zhenglu Li, Steven G. Louie
We present a theoretical prediction of a phonon-mediated two-gap superconductivity in infinite-layer nickelates NdSrNiO by performing …