1.9k citations · 5.5k across the 29 of their papers we have counts for
33 papers
Quantum 3xplorer: AI-Native Engine for Next-Generation Quantum Materials Modeling
Vsevolod Biryukov, Sergey V. Barabash, Pranab Kumar Das +12
Quantum-mechanical approaches, such as density functional theory (DFT), underpin much of modern computational materials science and are the primary source of data for AI-driven dis…
Incoherent dark excitons extend Floquet-like physics across time and momentum
Xing Zhu, Jacques Hawecker, Enrico Perfetto +16
Floquet phenomena - where a coherent, time-periodic drive hybridizes the conduction band with energy-replicated copies of the valence band - have been demonstrated with intense opt…
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…
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…
Exciton-defect interaction and optical properties from a first-principles T-matrix approach
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +2
Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of materi…
Accurate, transferable, and verifiable machine-learned interatomic potentials for layered materials
Johnathan D. Georgaras, Akash Ramdas, Chung Hsuan Shan +4
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties i…
Driving non-trivial quantum phases in conventional semiconductors with intense excitonic fields
Vivek Pareek, David R. Bacon, Xing Zhu +12
Inducing novel quantum phases and topologies in materials using intense light fields is a key objective of modern condensed matter physics, but nonetheless faces significant experi…
Spin dissymmetry in optical cavities
Priyanuj Bordoloi, Jefferson Dixon, Zachary N. Mauri +5
We introduce the spin dissymmetry factor, a measure of the spin-selectivity in the optical transition rate of quantum particles. This spin dissymmetry factor is valid locally, incl…
Exciton-phonon coupling induces new pathway for ultrafast intralayer-to-interlayer exciton transition and interlayer charge transfer in WS2-MoS2 heterostructure: a first-principles study
Yang-hao Chan, Mit H. Naik, Jonah B. Haber +4
Despite the weak, van-der-Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50fs timescal…
Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations
Aaron R. Altman, Sudipta Kundu, Felipe H. da Jornada
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann…
Maximally-Localized Exciton Wannier Functions for Solids
Jonah B. Haber, Diana Y. Qiu, Felipe H. da Jornada +1
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons a…
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…
Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe from First Principles
Aurelie Champagne, Jonah B. Haber, Supavit Pokawanvit +5
The intrinsic weak and highly non-local dielectric screening of two-dimensional materials is well known to lead to high sensitivity of their optoelectronic properties to environmen…
Rydberg Excitons and Trions in Monolayer MoTe
Souvik Biswas, Aurélie Champagne, Jonah B. Haber +12
Monolayer transition metal dichalcogenide (TMDC) semiconductors exhibit strong excitonic optical resonances which serve as a microscopic, non-invasive probe into their fundamental…
Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS from time-dependent GW approach
Y. -H. Chan, Diana Y. Qiu, Felipe H. da Jornada +1
Time-resolved, angle-resolved photoemission spectroscopy (TR-ARPES) is a one-particle spectroscopic technique that can probe excitons (two-particle excitations) in momentum space.…
Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS
Y. -H. Chan, Jonah B. Haber, Mit H. Naik +4
Exciton dynamics dictate the evolution of photoexcited carriers in photovoltaic and optoelectronic devices. However, interpreting their experimental signatures is a challenging the…
Hyperspectral imaging of excitons within a moiré unit-cell with a sub-nanometer electron probe
Sandhya Susarla, Mit H. Naik, Daria D. Blach +9
Electronic and optical excitations in two-dimensional moiré systems are uniquely sensitive to local atomic registries, leading to materials- and twist-angle specific correlated ele…
Identifying Hidden Intracell Symmetries in Molecular Crystals and their Impact for Multiexciton Generation
Aaron R. Altman, Sivan Refaely-Abramson, Felipe H. da Jornada
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency…
Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Low-dimensional Materials
Diana Y. Qiu, Felipe H. da Jornada, Steven G. Louie
It is well known that the ambient environment can dramatically renormalize the quasiparticle gap and exciton binding energies in low-dimensional materials, but the effect of the en…
Experimental measurement of the intrinsic excitonic wavefunction
Michael K. L. Man, Julien Madéo, Chakradhar Sahoo +15
An exciton, a two-body composite quasiparticle formed of an electron and hole, is a fundamental optical excitation in condensed-matter systems. Since its discovery nearly a century…
Accelerating -Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach
Zhen-Fei Liu, Felipe H. da Jornada, Steven G. Louie +1
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} approach. Howe…
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 …
Origins of singlet fission in solid pentacene from an ab initio Green's-function approach
Sivan Refaely-Abramson, Felipe H. da Jornada, Steven G. Louie +1
We develop a new first-principles approach to predict and understand rates of singlet fission with an ab initio Green's-function formalism based on many-body perturbation theory. S…
A structure preserving Lanczos algorithm for computing the optical absorption spectrum
Meiyue Shao, Felipe H. da Jornada, Lin Lin +3
We present a new structure preserving Lanczos algorithm for approximating the optical absorption spectrum in the context of solving full Bethe--Salpeter equation without Tamm--Danc…