First-Principles Simulations of Excited-State Phenomena: GW Method and Beyond I
FOCUS · A59 · ID: 1067922
Presentations
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GW in Gaussian Bloch Orbitals for Solids - relativistic effects, pseudopotentials, and impacts of different self-consistency cycles
ORAL · Invited
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Publication: https://arxiv.org/abs/2206.07660
https://doi.org/10.1103/PhysRevB.106.085121
https://doi.org/10.1103/PhysRevB.102.085105Presenters
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Dominika Zgid
- University of Michigan
Authors
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Dominika Zgid
- University of Michigan
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Gaurav Harsha
- University of Michigan
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Vibin Abraham
- University of Michigan
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Ming Wen
- University of Michigan
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Chia-Nan Yeh
- University of Michigan
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Sergei Iskakov
- University of Michigan
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Emanuel C Gull
- University of Michigan
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Mixed Stochastic-Deterministic Approach for GW Calculations
ORAL
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Presenters
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Aaron R Altman
- Stanford University
Authors
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Aaron R Altman
- Stanford University
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Sudipta Kundu
- Stanford University
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Felipe H da Jornada
- Stanford University
- Stanford
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BerkeleyGW on the Path to Exascale
ORAL
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Presenters
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Mauro Del Ben
- Lawrence Berkeley National Laboratory
Authors
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Mauro Del Ben
- Lawrence Berkeley National Laboratory
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Steven G Louie
- University of California at Berkeley
- University of California, Berkeley
- University Of California, Berkeley
- University of California at Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley; Lawrence Berkeley National Lab
- UC Berkeley
- University of California at Berkeley, and Lawrence Berkeley National Laboratory
- UC berkeley
- Lawrence Berkeley National Laboratory
- Physics Department, UC Berkeley and Lawrence Berkeley National Lab
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- LBNL & UC Berkeley
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Jack Deslippe
- NERSC
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Estimating the accuracy of pseudopotential based GW method at different levels of self consistency using Gaussian orbitals.
ORAL
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Presenters
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Vibin Abraham
- University of Michigan
Authors
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Vibin Abraham
- University of Michigan
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Ming Wen
- University of Michigan
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Gaurav Harsha
- University of Michigan
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Gaurav Harsha
- University of Michigan
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Dominika Zgid
- University of Michigan
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Charge Transfer Screening and Energy Level Alignment at Complex Organic–Inorganic Interfaces: A Tractable Ab Initio GW Approach
ORAL
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Publication: J. Phys. Chem. Lett.12, 8841 (2021)
Presenters
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Nicholas Lin Quan Cheng
- Natl Univ of Singapore
Authors
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Nicholas Lin Quan Cheng
- Natl Univ of Singapore
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Catalin D Spataru
- Sandia National Laboratories
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Fengyuan Xuan
- Natl Univ of Singapore
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Su Ying Quek
- National University of Singapore
- Natl Univ of Singapore
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Second-harmonic generation in 2D semiconductors via the time-dependent adiabatic GW method: the role of electron-hole interactions
ORAL
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Presenters
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Marcos Menezes
- Federal University of Rio de Janeiro
Authors
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Marcos Menezes
- Federal University of Rio de Janeiro
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Felipe H da Jornada
- Stanford University
- Stanford
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Zhenglu Li
- Lawrence Berkeley National Laboratory
- University of California at Berkeley, and Lawrence Berkeley National Laboratory
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Speeding-up GW calculations for 2D materials
ORAL
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Presenters
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Bimal Neupane
- University of North Texas
Authors
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Bimal Neupane
- University of North Texas
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Yuanxi Wang
- University of North Texas
- University Of North Texas
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Hilbert-Space Separation Schemes in Energy-Space and Real-Space for Excited-State Calculations
ORAL
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Presenters
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Diana Y Qiu
- Yale University
Authors
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Diana Y Qiu
- Yale University
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Victor Chang Lee
- Yale University
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Marina R Filip
- University of Oxford
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Felipe H da Jornada
- Stanford University
- Stanford
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Jack McArthur
- Yale University
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Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids
ORAL
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Publication: J. Phys. Chem. Lett. 13, 9122–9128 (2022)
Presenters
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Tianyu Zhu
- Yale University
Authors
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Tianyu Zhu
- Yale University
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Katelyn Laughon
- Yale University
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Jason M Yu
- UC Irvine
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Quasiparticle self-consistent band structure and excitons of V<sub>2</sub>O<sub>5 </sub>and LiV<sub>2</sub>O<sub>5</sub>
ORAL
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Presenters
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Claudio Garcia
- Case Western Reserve University
Authors
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Claudio Garcia
- Case Western Reserve University
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Santosh K Radha
- Case Western Reserve Univeristy
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Walter R Lambrecht
- Case Western Reserve University
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A spin-dependent first-principles investigation of the optoelectronic properties of rare earth zirconates via GWA and the Bethe-Salpeter equation
ORAL
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Publication: Grimes, R.T., Liu, Shunshun, Balachandran, P.V., A spin-dependent first-principles investigation of the optoelectronic properties of rare earth zirconates via GWA and the Bethe-Salpeter equation (planned for Spring 2023 submission)
Presenters
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Ryan Grimes
- University of Virginia
Authors
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Ryan Grimes
- University of Virginia
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Shunshun Liu
- University of Virginia
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Prasanna V Balachandran
- University of Virginia
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Ab-initio simulation of many-body effects in high-harmonic generation in monolayer WS<sub>2</sub>
ORAL
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Presenters
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Victor Chang Lee
- Yale University
Authors
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Victor Chang Lee
- Yale University
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Diana Y Qiu
- Yale University
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Yang-hao Chan
- Academia Sinica
- Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
- Institute of Atomic and Molecular Sciences, Academia Sinica
- Lawrence Berkeley National Laboratory
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Accurate defect levels in semiconductors and insulators from Koopmans spectral functionals
ORAL
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Presenters
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Riccardo De Gennaro
- THEOS, EPFL; NCCR MARVEL
Authors
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Riccardo De Gennaro
- THEOS, EPFL; NCCR MARVEL
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Nicola Colonna
- LNS, Paul Scherrer Institut; NCCR MARVEL
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Nicola Marzari
- Ecole Polytechnique Federale de Lausanne
- THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute
- THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut
- THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut
- THEOS, EPFL
- THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut
- THEOS, EPFL; LMS, Paul Scherrer Institut; NCCR MARVEL
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