Excited State I: Method development: Many-Body Perturbation Theory
FOCUS · G46 · ID: 47304
Presentations
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Massively parallel cubic-scaling GW calculations with the OpenAtom software
ORAL · Invited
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Presenters
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Sohrab Ismail-Beigi
- Yale University
- Department of Physics, Yale University; Department of Applied Physics, Yale University;Department of Mechanical Engineering & Materials Science, Yale University
Authors
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Sohrab Ismail-Beigi
- Yale University
- Department of Physics, Yale University; Department of Applied Physics, Yale University;Department of Mechanical Engineering & Materials Science, Yale University
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QSGW calculations for point defects using a cut-and-paste approach for the self-energy
ORAL
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Presenters
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Ozan Dernek
- Case Western Reserve University
Authors
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Ozan Dernek
- Case Western Reserve University
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Walter R Lambrecht
- Case Western Reserve University
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Dmitry Skachkov
- University of Florida
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Mark van Schilfgaarde
- National Renewable Energy Laboratory
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Real-Space Stochastic GW Calculations Benchmark on GW100
ORAL
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Presenters
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Ishita Shitut
- Department of Physics, Indian Institute of Science Bangalore
Authors
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Ishita Shitut
- Department of Physics, Indian Institute of Science Bangalore
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Weiwei Gao
- Dalian University of Technology
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James R Chelikowsky
- University of Texas at Austin
- Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA
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Amir Natan
- Tel Aviv University
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Hulikal R Krishnamurthy
- Indian Institute of Science Bangalore
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Manish Jain
- Indian Institute of Science Bangalore
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Stochastic cRPA calculations of screened interactions in graphene moire states at high pressures
ORAL
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Publication: [1] M. Romanova and V. Vlcek, arXiv:2106.02144
Presenters
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Mariya Romanova
- University of California, Santa Barbara
Authors
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Mariya Romanova
- University of California, Santa Barbara
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Vojtech Vlcek
- University of California, Santa Barbara
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Efficient Treatment of Dynamical Renormalizations and Multiscale Approaches Through Stochastic Many-body Methods
ORAL
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Presenters
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Vojtech Vlcek
- University of California, Santa Barbara
Authors
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Vojtech Vlcek
- University of California, Santa Barbara
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Mariya Romanova
- University of California, Santa Barbara
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Guorong Weng
- University of California, Santa Barbara
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Carlos Mejuto Zaera
- University of California, Santa Barbara
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Making the intractable tractable: GW-BSE calculation of the nature of interlayer and intralayer moiré excitons in large-area moiré superlattices.
ORAL
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Presenters
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Mit H Naik
- University of California, Berkeley
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Lab
Authors
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Mit H Naik
- University of California, Berkeley
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Lab
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Zhenglu Li
- University of California at Berkeley, and Lawrence Berkeley National Laboratory
- Physics Department, UC Berkeley and Lawrence Berkeley National Lab
- Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Laboratory; University of California at Berkeley
- University of California at Berkeley and Lawrence Berkeley National Laboratory
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Yang-Hao Chan
- Institute of Atomic and Molecular Sciences, Academia Sinica
- Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei
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Felipe H da Jornada
- Stanford Univ
- Stanford University
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Steven G Louie
- University of California at Berkeley, and Lawrence Berkeley National Laboratory
- Physics Department, UC Berkeley and Lawrence Berkeley National Lab
- University of California Berkeley
- University of California, Berkeley
- University of California at Berkeley; Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- UC berkeley
- University of California at Berkeley and Lawrence Berkeley National Lab
- UC Berkeley & Lawrence Berkeley National Laboratory
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Extending the ab initio Bethe-Salpeter equation approach to include phonon screening
ORAL
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Publication: [1] Rohlfing, M., & Louie, S. G. (2000). Electron-hole excitations and optical spectra from first principles. Physical Review B - Condensed Matter and Materials Physics, 62(8), 4927–4944.
[2] Alvertis, A. M., Pandya, R., Muscarella, L. A., Sawhney, N., Nguyen, M., Ehrler, B., Rao, A., Friend, R. H., Chin, A. W., & Monserrat, B. (2020). Impact of exciton delocalization on exciton-vibration interactions in organic semiconductors. Physical Review B - Condensed Matter and Materials Physics, 102, 081122(R).
[3] Filip, M. R., Haber, J. B., & Neaton, J. B. (2021). Phonon Screening of Excitons in Semiconductors: Halide Perovskites and beyond. Physical Review Letters, 127(6), 67401.Presenters
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Antonios Alvertis
- Univ of Cambridge
Authors
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Antonios Alvertis
- Univ of Cambridge
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Jonah B Haber
- University of California, Berkeley
- University of California, Berkeley; Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Marina R Filip
- University of Oxford
- Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.
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Jeffrey B Neaton
- Lawrence Berkeley National Laboratory
- University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
- Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano
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Optimally-Tuned Starting Points for One-Shot GW Calculations of Solids
ORAL
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Publication: S. E. Gant, J. B. Haber, M. Filip, F. Sagredo, D. Wing, G. Ohad, L. Kronik, J B. Neaton. An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids. (In preparation)
Presenters
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Stephen E Gant
- University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
Authors
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Stephen E Gant
- University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Jonah B Haber
- University of California, Berkeley
- University of California, Berkeley; Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Francisca Sagredo
- Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Guy Ohad
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
- Weizmann Institute for Science
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Dahvyd Wing
- Weizmann Institute of Science
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Marina R Filip
- University of Oxford
- Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.
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Leeor Kronik
- Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
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Jeffrey B Neaton
- Lawrence Berkeley National Laboratory
- University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
- Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano
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Can vertex-corrected perturbative approaches be improved through symmetry breaking?
ORAL
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Presenters
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Carlos Mejuto Zaera
- University of California, Santa Barbara
Authors
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Carlos Mejuto Zaera
- University of California, Santa Barbara
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Vojtech Vlcek
- University of California, Santa Barbara
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Photoemission spectroscopy from the three-body Green's function.
ORAL
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Publication: https://arxiv.org/abs/2110.05623
Presenters
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gabriele riva
- CNRS, ETSF
Authors
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gabriele riva
- CNRS, ETSF
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Jan A Berger
- CNRS, ETSF
- Univ Paul Sabatier
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Pina Romaniello
- CNRS, ETSF
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Validation of Power Series Expansion for Single Particle Green's Function in Model Hamiltonians and Simple Material Systems.
ORAL
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Publication: Going Beyond the Cumulant Expansion: Power Series Correction to Single Particle Green's Function in Holstein System (Manuscript in Preparation)
Presenters
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Bipul Pandey
- University of Chicago
Authors
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Bipul Pandey
- University of Chicago
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Peter B Littlewood
- University of Chicago
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Electronic properties of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
ORAL
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Presenters
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Guy Ohad
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
- Weizmann Institute for Science
Authors
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Guy Ohad
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
- Weizmann Institute for Science
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Dahvyd Wing
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
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Marina R Filip
- University of Oxford
- Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.
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Ayala V Cohen
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
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Jonah B Haber
- University of California, Berkeley
- University of California, Berkeley; Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Stephen E Gant
- University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Francisca Sagredo
- Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
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Jeffrey B Neaton
- Lawrence Berkeley National Laboratory
- University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
- Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano
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Leeor Kronik
- Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
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Relativistic Self-ConsistentGW: Exact Two-Component Formalism with One-Electron Approximation
ORAL
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Publication: Relativistic Self-Consistent GW: Exact Two-Component Formalism with One-Electron Approximation, Chia-Nan Yeh, Avijit Shee, Dominika Zgid, Emanuel Gull. In preparation.
Presenters
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Chia-Nan Yeh
- University of Michigan, Ann Arbor
- University of Michigan
Authors
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Chia-Nan Yeh
- University of Michigan, Ann Arbor
- University of Michigan
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Avijit Shee
- University of Michigan
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Dominika Zgid
- University of Michigan
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Emanuel C Gull
- University of Michigan
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