First-Principles Simulations of Excited-State Phenomena: GW Method and Beyond I

Presentations

• GW in Gaussian Bloch Orbitals for Solids - relativistic effects, pseudopotentials, and impacts of different self-consistency cycles

  ORAL · Invited

  March 6, 2023, 11:00 AM – March 6, 2023, 11:36 AM

  Publication: https://arxiv.org/abs/2206.07660<br>https://doi.org/10.1103/PhysRevB.106.085121<br>https://doi.org/10.1103/PhysRevB.102.085105

  Presenters

  • Dominika Zgid

    University of Michigan

  Authors

  • Dominika Zgid

    University of Michigan

  • Gaurav Harsha

    University of Michigan

  • Vibin Abraham

    University of Michigan

  • Ming Wen

    University of Michigan

  • Chia-Nan Yeh

    University of Michigan

  • Sergei Iskakov

    University of Michigan

  • Emanuel C Gull

    University of Michigan

  View abstract →

• Mixed Stochastic-Deterministic Approach for GW Calculations

  ORAL

  March 6, 2023, 11:36 AM – March 6, 2023, 11:48 AM

  Presenters

  • Aaron R Altman

    Stanford University

  Authors

  • Aaron R Altman

    Stanford University

  • Sudipta Kundu

    Stanford University

  • Felipe H da Jornada

    Stanford University, Stanford

  View abstract →

• BerkeleyGW on the Path to Exascale

  ORAL

  March 6, 2023, 11:48 AM – March 6, 2023, 12:00 PM

  Presenters

  • Mauro Del Ben

    Lawrence Berkeley National Laboratory

  Authors

  • Mauro Del Ben

    Lawrence Berkeley National Laboratory

  • 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

  • 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

  March 6, 2023, 12:00 PM – March 6, 2023, 12:12 PM

  Presenters

  • Vibin Abraham

    University of Michigan

  Authors

  • Vibin Abraham

    University of Michigan

  • Ming Wen

    University of Michigan

  • Gaurav Harsha

    University of Michigan

  • Gaurav Harsha

    University of Michigan

  • Dominika Zgid

    University of Michigan

  View abstract →

• Charge Transfer Screening and Energy Level Alignment at Complex Organic–Inorganic Interfaces: A Tractable Ab Initio GW Approach

  ORAL

  March 6, 2023, 12:12 PM – March 6, 2023, 12:24 PM

  Publication: J. Phys. Chem. Lett.12, 8841 (2021)

  Presenters

  • Nicholas Lin Quan Cheng

    Natl Univ of Singapore

  Authors

  • Nicholas Lin Quan Cheng

    Natl Univ of Singapore

  • Catalin D Spataru

    Sandia National Laboratories

  • Fengyuan Xuan

    Natl Univ of Singapore

  • 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

  March 6, 2023, 12:24 PM – March 6, 2023, 12:36 PM

  Presenters

  • Marcos Menezes

    Federal University of Rio de Janeiro

  Authors

  • Marcos Menezes

    Federal University of Rio de Janeiro

  • Felipe H da Jornada

    Stanford University, Stanford

  • 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

  March 6, 2023, 12:36 PM – March 6, 2023, 12:48 PM

  Presenters

  • Bimal Neupane

    University of North Texas

  Authors

  • Bimal Neupane

    University of North Texas

  • 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

  March 6, 2023, 12:48 PM – March 6, 2023, 1:00 PM

  Presenters

  • Diana Y Qiu

    Yale University

  Authors

  • Diana Y Qiu

    Yale University

  • Victor Chang Lee

    Yale University

  • Marina R Filip

    University of Oxford

  • Felipe H da Jornada

    Stanford University, Stanford

  • Jack McArthur

    Yale University

  View abstract →

• Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids

  ORAL

  March 6, 2023, 1:00 PM – March 6, 2023, 1:12 PM

  Publication: J. Phys. Chem. Lett. 13, 9122–9128 (2022)

  Presenters

  • Tianyu Zhu

    Yale University

  Authors

  • Tianyu Zhu

    Yale University

  • Katelyn Laughon

    Yale University

  • Jason M Yu

    UC Irvine

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• Quasiparticle self-consistent band structure and excitons of V₂O₅and LiV₂O₅

  ORAL

  March 6, 2023, 1:12 PM – March 6, 2023, 1:24 PM

  Presenters

  • Claudio Garcia

    Case Western Reserve University

  Authors

  • Claudio Garcia

    Case Western Reserve University

  • Santosh K Radha

    Case Western Reserve Univeristy

  • 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

  March 6, 2023, 1:24 PM – March 6, 2023, 1:36 PM

  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

  • Ryan Grimes

    University of Virginia

  Authors

  • Ryan Grimes

    University of Virginia

  • Shunshun Liu

    University of Virginia

  • Prasanna V Balachandran

    University of Virginia

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• Ab-initio simulation of many-body effects in high-harmonic generation in monolayer WS₂

  ORAL

  March 6, 2023, 1:36 PM – March 6, 2023, 1:48 PM

  Presenters

  • Victor Chang Lee

    Yale University

  Authors

  • Victor Chang Lee

    Yale University

  • Diana Y Qiu

    Yale University

  • 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

  March 6, 2023, 1:48 PM – March 6, 2023, 2:00 PM

  Presenters

  • Riccardo De Gennaro

    THEOS, EPFL; NCCR MARVEL

  Authors

  • Riccardo De Gennaro

    THEOS, EPFL; NCCR MARVEL

  • Nicola Colonna

    LNS, Paul Scherrer Institut; NCCR MARVEL

  • 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

  View abstract →