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

ORAL · F59 · ID: 1067930

Presentations

  • Quasiparticle Self consistent GW with ladder diagrams in W

    ORAL

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    Publication: A paper is in preparation. arxiv 2106.05759 shows some preliminary results of this work

    Presenters

    • Mark van Schilfgaarde

      National Renewable Energy Laboratory

    Authors

    • Mark van Schilfgaarde

      National Renewable Energy Laboratory

    • Brian Cunningham

      Queen's University Belfast

    • Myrta Grüning

      Queen's University Belfast

    • Dimitar Pashov

      King's College London

    View abstract →

  • All-electron BSE@GW method for Extended Systems with Numeric Atom-Centered Orbitals

    ORAL

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    Publication: 1.Blum V, Gehrke R, Hanke F, et al. Ab initio molecular simulations with numeric atom-centered orbitals[J]. Computer Physics Communications, 2009, 180(11): 2175-2196.<br>2.Ren X, Merz F, Jiang H, et al. All-electron periodic G 0 W 0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks[J]. Physical Review Materials, 2021, 5(1): 013807.<br>3.Yao Y, Golze D, Rinke P, et al. All-Electron BSE@ GW Method for K-Edge Core Electron Excitation Energies[J]. Journal of Chemical Theory and Computation, 2022, 18(3): 1569-1583.

    Presenters

    • Ruiyi Zhou

      UNC Chapel Hill

    Authors

    • Ruiyi Zhou

      UNC Chapel Hill

    • Yi Yao

      The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany, The NOMAD Laboratory at the Fritz Haber Institute of the MPG

    • Volker Blum

      Duke University

    • Yosuke Kanai

      University of North Carolina at Chapel H

    View abstract →

  • Stochastic Real-Time Second-Order Green's Function Theory for Neutral Excitations in Molecules and Nanostructures

    ORAL

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    Presenters

    • Leopoldo Mejia

      University of California, Berkeley

    Authors

    • Leopoldo Mejia

      University of California, Berkeley

    • Jia Yin

      Lawrence Berkeley National Laboratory

    • David Reichman

      Columbia Univ

    • Roi Baer

      The Hebrew University of Jerusalem

    • Chao Yang

      Lawrence Berkeley National Laboratory

    • Eran Rabani

      University of California, Berkeley

    View abstract →

  • Embedding Vertex Correction in Stochastic GW Self-Energy

    ORAL

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    Publication: 1." Embedding Vertex Correction in Stochastic GW Self-Energy", G. Weng, V. Vlcek, manuscript in preparation.<br>2. "Reduced Scaling of Optimal Regional Orbital Localization via Sequential Exhaustion of the Single-Particle Space", G. Weng, V. Vlcek, et al., J. Chem. Theory Comput., 2022, 18, 8, 4960

    Presenters

    • Guorong Weng

      University of California, Santa Barbara

    Authors

    • Guorong Weng

      University of California, Santa Barbara

    • Vojtech Vlcek

      University of California, Santa Barbara

    View abstract →

  • Quasiparticle, exciton, and optical properties in violet and blue phosphorenes

    ORAL

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    Publication: [1] J. Deslippe, G. Samsonidze, D. A. Strubbe, M. Jain, M. L. Cohen, and S. G. Louie, Comput. Phys. Commun. 183, 1269 (2012).<br>[2] J. Zhou, T. Y. Cai, and S. Ju, Phys. Rev. Res. 2, 033288 (2020).<br>[3] J. Zhou, T. Y. Cai, and S. Ju, Phys. Rev. Appl. 17, 054047 (2022).<br>[4] J. Zhou, T. Y. Cai, and S. Ju, Phys. Rev. Appl. 15, 024045 (2021).<br>[5] J. Zhou, T. Y. Cai, and S. Ju, Phys. Rev. B 104, 245401 (2021). <br>[6] T. Olsen, S. Latini, F. Rasmussen, and K. S. Thygesen, Phys. Rev. Lett. 116, 056401 (2016).

    Presenters

    • Ju Zhou

      Soochow University, Soochow University; Queen's University Belfast

    Authors

    • Ju Zhou

      Soochow University, Soochow University; Queen's University Belfast

    • Tian-Yi Cai

      Soochow University

    • Sheng Ju

      Soochow University

    View abstract →

  • First principles calculation of valley g-factors in transition metal dichalcogenide monolayers, with dynamical self-energy effects.

    ORAL

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    Publication: F. Xuan and S. Y. Quek, Phys. Rev. Res. 2, 033256 (2020); <br>F. Xuan and S. Y. Quek, npj Comput. Mater. 7, 198 (2021)

    Presenters

    • Fengyuan Xuan

      Natl Univ of Singapore

    Authors

    • Fengyuan Xuan

      Natl Univ of Singapore

    • Su Ying Quek

      National University of Singapore, Natl Univ of Singapore

    View abstract →

  • Molecular Insights into Optical Spectroscopy of Liquid Water and Ice

    ORAL

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    Presenters

    • Fujie Tang

      Temple University

    Authors

    • Fujie Tang

      Temple University

    • Zhenglu Li

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

    • Chunyi Zhang

      Temple University

    • Diana Y Qiu

      Yale University

    • Xifan Wu

      Temple University

    View abstract →

  • Scaling of Particle Entanglement Entropy in Tomonaga–Luttinger Liquids

    ORAL

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    Presenters

    • Harini Radhakrishnan

      University of Tennessee - Knoxville

    Authors

    • Harini Radhakrishnan

      University of Tennessee - Knoxville

    • Matthias Thamm

      Univ Leipzig

    • Hatem N Barghathi

      University of Tennessee, Knoxville, University of Tennessee

    • Bernd Rosenow

      Univ Leipzig

    • Adrian G Del Maestro

      University of Tennessee

    View abstract →

  • All quantum spectra in one shot

    ORAL

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    Publication: Phys. Rev. Lett. 129, 066401 (2022).

    Presenters

    • Carlos L Benavides-Riveros

      Pitaevskii BEC Center, CNR-INO and Dipartimento di Fisica, Università di Trento, I-38123 Trento, Italy

    Authors

    • Carlos L Benavides-Riveros

      Pitaevskii BEC Center, CNR-INO and Dipartimento di Fisica, Università di Trento, I-38123 Trento, Italy

    • Lipeng Chen

      Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str. 38, 01187, Dresden, Germany

    • Sebastián Mantilla

      Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str. 38, 01187, Dresden, Germany

    • Christian Schilling

      Munich Center for Quantum Science and Technology (MCQST), Schellingstrasse 4, 80799 München, Germany

    • Stefano Pittalis

      CNR-Istituto Nanoscienze, Via Campi 213A, I-41125 Modena, Italy

    View abstract →