First-Principles Modeling of Excited-State Phenomena in Materials VI: Method Development

Presentations

• Ground and excited states of open-shell molecules and atoms from a spin-flip Bethe-Salpeter approach

  ORAL

  March 18, 2021, 8:00 AM – March 18, 2021, 8:12 AM

  Presenters

  • David A Strubbe

    • Physics, University of California, Merced
    • University of California, Merced

  Authors

  • David A Strubbe

    • Physics, University of California, Merced
    • University of California, Merced

  • Bradford Barker

    • Physics, University of California, Merced
    • University of California, Merced

  View abstract →

• Substrate Screening Effect on Quasiparticle Energies and Optical Properties of Lattice-mismatched Two-dimensional Interfaces

  ORAL

  March 18, 2021, 8:12 AM – March 18, 2021, 8:24 AM

  Presenters

  • Chunhao Guo

    • University of California, Santa Cruz

  Authors

  • Chunhao Guo

    • University of California, Santa Cruz

  • Junqing Xu

    • Chemistry and Biochemistry, University of California, Santa Cruz
    • University of California, Santa Cruz
    • Department of Chemistry and Biochemistry, University of California, Santa Cruz

  • Dario Rocca

    • University of Lorraine

  • Yuan Ping

    • University of California, Santa Cruz
    • Chemistry and Biochemistry, University of California, Santa Cruz
    • Department of Chemistry and Biochemistry, University of California, Santa Cruz

  View abstract →

• Dielectric embedding GW: An accurate and efficient approach for molecule-substrate interfaces

  ORAL

  March 18, 2021, 8:24 AM – March 18, 2021, 8:36 AM

  Presenters

  • Zhenfei Liu

    • Department of Chemistry, Wayne State University
    • Wayne State University

  Authors

  • Zhenfei Liu

    • Department of Chemistry, Wayne State University
    • Wayne State University

  View abstract →

• Are multi-quasiparticle interactions important in molecular ionization?

  ORAL

  March 18, 2021, 8:36 AM – March 18, 2021, 8:48 AM

  Presenters

  • Carlos Mejuto Zaera

    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory

  Authors

  • Carlos Mejuto Zaera

    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory

  • Guorong Weng

    • University of California, Santa Barbara

  • Mariya Romanova

    • University of California, Santa Barbara

  • Stephen J. Cotton

    • NASA Ames
    • NASA Ames Research Center
    • Quantum Artificial Intelligence Laboratory (QuAIL), KBR; NASA Ames Research Center

  • Birgitta K Whaley

    • University of California, Berkeley
    • Chemistry, University of California, Berkeley

  • Norm Tubman

    • NASA Ames Research Center
    • NASA Ames
    • Quantum Artificial Intelligence Laboratory (QuAIL), NASA Ames Research Center

  • Vojtech Vlcek

    • University of California, Santa Barbara

  View abstract →

• Developing Python framework for atomated GW-BSE calculations

  ORAL

  March 18, 2021, 8:48 AM – March 18, 2021, 9:00 AM

  Presenters

  • Tathagata Biswas

    • Arizona State University

  Authors

  • Tathagata Biswas

    • Arizona State University

  • Sydney Olson

    • Arizona State University

  • Arunima Singh

    • Arizona State University

  View abstract →

• Random Phase Approximation for gapped systems: the role of vertex corrections and applicability of the constrained random phase approximation

  ORAL

  March 18, 2021, 9:00 AM – March 18, 2021, 9:12 AM

  Presenters

  • Erik van Loon

    • University of Bremen

  Authors

  • Erik van Loon

    • University of Bremen

  • Malte Roesner

    • Institute for Molecules and Materials, Radboud University, Nijmegen, Netherlands
    • Radboud University
    • Radboud University, Nijmegen

  • Mikhail I. Katsnelson

    • Institute for Molecules and Materials, Radboud University, Nijmegen, Netherlands
    • Radboud University, Nijmegen
    • Institute for Molecules and Materials, Radboud University, Heijendaalseweg 135, 6525 AJ Nijmegen, The Netherlands

  • Tim Wehling

    • University of Bremen

  View abstract →

• Higher order many-body perturbation theory applied to atomic systems

  ORAL

  March 18, 2021, 9:12 AM – March 18, 2021, 9:24 AM

  Presenters

  • Simone Vacondio

    • University of Modena & Reggio Emilia

  Authors

  • Simone Vacondio

    • University of Modena & Reggio Emilia

  • Daniele Varsano

    • Istituto Nanoscienze, Modena, Italy, CNR
    • CNR nano Modena, Italy
    • CNR - Istituto Nanoscienze, Modena, Italy
    • S3 Modena, CNR-NANO
    • Istituto Nanoscienze, Consiglio Nazionale delle Ricerche
    • CNR-Istituto Nanoscienze
    • Consiglio Nazionale delle Ricerche (CNR)

  • Alice Ruini

    • University of Modena & Reggio Emilia, Italy
    • University of Modena & Reggio Emilia

  • Andrea Ferretti

    • Centro S3, CNR–Istituto Nanoscienze
    • CNR nano Modena, Italy
    • S3 Modena, CNR-NANO
    • Istituto Nanoscienze, Consiglio Nazionale delle Ricerche
    • CNR-Istituto Nanoscienze
    • Consiglio Nazionale delle Ricerche (CNR)

  View abstract →

• Direct Optimization of Quasi-2D Atomic Structures with Diffusion Monte Carlo

  ORAL

  March 18, 2021, 9:24 AM – March 18, 2021, 9:36 AM

  Presenters

  • Jaron Krogel

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Materials Science and Technology, Oak Ridge National Laboratory

  Authors

  • Jaron Krogel

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Materials Science and Technology, Oak Ridge National Laboratory

  • Juha Tiihonen

    • Oak Ridge National Lab

  • Hyeondeok Shin

    • Argonne National Lab
    • Argonne National Laboratory

  View abstract →

• Fano-Feshbach approach for calculation of Auger decay rates with equation-of-motion coupled-cluster wave functions

  ORAL

  March 18, 2021, 9:36 AM – March 18, 2021, 9:48 AM

  Presenters

  • Wojciech Skomorowski

    • Univ of Southern California

  Authors

  • Wojciech Skomorowski

    • Univ of Southern California

  • Anna Krylov

    • Univ of Southern California
    • Department of Chemistry, University of Southern California

  View abstract →

• Optimally-Tuned Range-Separated Hybrid Functional Starting Points for One-Shot GW Calculations

  ORAL

  March 18, 2021, 9:48 AM – March 18, 2021, 10:00 AM

  Presenters

  • Stephen E Gant

    • Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley

  Authors

  • Stephen E Gant

    • Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley

  • Jonah Haber

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley
    • University of California Berkeley

  • Dahvyd Wing

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Guy Ohad

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Leeor Kronik

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science
    • Materials, Weizmann Institute of Science

  • Marina Filip

    • Physics, University of Oxford
    • Department of Physics, University of Oxford

  • Jeffrey Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California Berkeley
    • University of California, Berkeley
    • Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • University of California Berkeley

  View abstract →

• Subspace Embedding and Downfolding Techniques for Solving the Bethe Salpeter Equation: Interplay of Localized and Continuum Excitons in Complex Systems

  Invited

  March 18, 2021, 10:00 AM – March 18, 2021, 10:36 AM

  Presenters

  • Diana Qiu

    • Yale University
    • Department of Mechanical Engineering and Materials Science, Yale University
    • Mechanical Engineering and Materials Science, Yale University
    • School of Engineering and Applied Physics, Yale University

  Authors

  • Diana Qiu

    • Yale University
    • Department of Mechanical Engineering and Materials Science, Yale University
    • Mechanical Engineering and Materials Science, Yale University
    • School of Engineering and Applied Physics, Yale University

  View abstract →

• Group representations of exciton states and their derivation from first principles

  ORAL

  March 18, 2021, 10:36 AM – March 18, 2021, 10:48 AM

  Presenters

  • Jiawei Ruan

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  Authors

  • Jiawei Ruan

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Zhenglu Li

    • Department of Physics, University of California, Berkeley
    • UC Berkeley & Lawrence Berkeley National Laboratory
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory and University of California at Berkeley
    • Department of physics, University of California at Berkeley, Berkeley, California

  • Chin Shen Ong

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Department of physics, University of California at Berkeley, Berkeley, California

  • Steven G Louie

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley & Lawrence Berkeley National Laboratory
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Department of physics, University of California at Berkeley, Berkeley, California

  View abstract →