First-principles Modeling of Excited-State Phenomena in Materials VII: Organic and Hybrid Materials

FOCUS · K29

Presentations

  • Embedded many-body perturbation theory for organic and hybrid disordered systems

    Invited

    –

    Presenters

    • Xavier Blase

      Institut Néel, CNRS and Grenoble-Alpes University, CNRS/Neel Inst

    Authors

    • Jing Li

      Institut Néel, CNRS and Grenoble-Alpes University, CNRS/Neel Inst

    • Gabriele D'Avino

      CNRS/Neel Inst

    • Ivan Duchemin

      CEA/INAC

    • Denis Jacquemin

      Chemistry Department, Nantes University

    • David Beljonne

      Chemistry of Novel Materials, Mons University

    • Xavier Blase

      Institut Néel, CNRS and Grenoble-Alpes University, CNRS/Neel Inst

    View abstract →

  • The predictive power of “one-shot” GW calculations for halide perovskites

    ORAL

    –

    Presenters

    • Linn Leppert

      Institute of Physics, University of Bayreuth, Physics, University of Bayreuth

    Authors

    • Linn Leppert

      Institute of Physics, University of Bayreuth, Physics, University of Bayreuth

    • Tonatiuh Rangel Gordillo

      Lawrence Berkeley Natl Lab, Molecular Foundry, Lawrence Berkeley National Lab

    • Jonah Haber

      Department of Physics, University of California Berkeley, Univ of California - Berkeley

    • Jeffrey Neaton

      Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley; Kavli Energy Nanosciences Institute at Berkeley, Physics, University of California, Berkeley; Lawrence Berkeley National Laboratory, Department of Physics, University of California, Univ of California - Berkeley, Lawrence Berkeley Natl Lab, Materials Science Division, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Lab, Physics, University of California, Berkeley, Department of Physics UCB; Molecular Foundry LBNL; Kavli ENSI, Lawrence Berkeley National Laboratory, Department of Physics, Univ of California - Berkeley, Lawrence Berkeley National Lab and University of California - Berkeley

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  • Understanding The Structure-function Relation In Natural Dyes

    ORAL

    –

    Presenters

    • MARIAMI RUSISHVILI

      Condensed Matter Theory, SISSA

    Authors

    • MARIAMI RUSISHVILI

      Condensed Matter Theory, SISSA

    • Sara Laporte

      Condensed Matter Theory, SISSA

    • Luca Grisanti

      Condensed Matter Theory, SISSA

    • Alessandra Magistrato

      Computational Biochemistry, CNR-IOM

    • Stefano Baroni

      Condensed Matter Theory, SISSA, Condensed Matter Sector, Scuola Internazionale Superiore di Studi Avanzati, SISSA

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  • Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

    ORAL

    –

    Presenters

    • Gian-Marco Rignanese

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

    Authors

    • Nicolas Dardenne

      IMCN, Université Catholique de Louvain

    • Roberto Cardia

      Dipartimento di Fisica, Università degli Studi di Cagliari

    • Jing Li

      Institut Néel, CNRS and Grenoble-Alpes University, CNRS/Neel Inst

    • Giuliano Malloci

      Dipartimento di Fisica, Università degli Studi di Cagliari

    • Giancarlo Cappellini

      Dipartimento di Fisica, Università degli Studi di Cagliari

    • Xavier Blase

      Institut Néel, CNRS and Grenoble-Alpes University, CNRS/Neel Inst

    • Jean-Christophe Charlier

      IMCN, Université Catholique de Louvain

    • Gian-Marco Rignanese

      Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Univ Catholique de Louvain, IMCN, Université Catholique de Louvain, Universite Catholique de Louvain

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  • Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites

    ORAL

    –

    Presenters

    • Amanda Neukirch

      Los Alamos National Laboratory

    Authors

    • Amanda Neukirch

      Los Alamos National Laboratory

    • Liujiang Zhou

      Los Alamos National Laboratory

    • Iwnetim Abate

      Stanford, Stanford Univ

    • Jacky Even

      INSA FOTON, INSA de Rennes, Université de Rennes 1, Fonctions Optiques pour les Technologies de l’Information (FOTON), Institut National des Sciences Appliquées (INSA) de Rennes, CNRS, UMR 6082

    • Sergei Tretiak

      Los Alamos Natl Lab, Los Alamos National Lab, Los Alamos National Laboratory, Physics and Chemistry of Materials, Los Alamos National Laboratory

    View abstract →

  • Phenyl-Substituted Acene Derivatives as Candidates for Intermolecular Singlet Fission

    ORAL

    –

    Presenters

    • Xingyu Liu

      Materials Science and Engineering, Carnegie Mellon University

    Authors

    • Xingyu Liu

      Materials Science and Engineering, Carnegie Mellon University

    • Xiaopeng Wang

      Materials Science and Engineering, Carnegie Mellon University

    • Cameron Cook

      Chemistry and Biochemistry, Cal-Poly Pomona, Department of Chemistry and Biochemistry, Cal-Poly Pomona

    • Bohdan Schatschneider

      Chemistry and Biochemistry, Cal-Poly Pomona, Department of Chemistry and Biochemistry, Cal-Poly Pomona

    • Noa Marom

      Materials Science and Engineering, Carnegie Mellon University, Carnegie Mellon Univ

    View abstract →

  • On the Possibility of Singlet Fission in Crystalline Quaterrylene

    ORAL

    –

    Presenters

    • Xiaopeng Wang

      Materials Science and Engineering, Carnegie Mellon University

    Authors

    • Xiaopeng Wang

      Materials Science and Engineering, Carnegie Mellon University

    • Xingyu Liu

      Materials Science and Engineering, Carnegie Mellon University

    • Cameron Cook

      Chemistry and Biochemistry, Cal-Poly Pomona, Department of Chemistry and Biochemistry, Cal-Poly Pomona

    • Bohdan Schatschneider

      Chemistry and Biochemistry, Cal-Poly Pomona, Department of Chemistry and Biochemistry, Cal-Poly Pomona

    • Noa Marom

      Materials Science and Engineering, Carnegie Mellon University, Carnegie Mellon Univ

    View abstract →

  • Quasiparticle excitations of molecular chains on graphene

    ORAL

    –

    Presenters

    • Johannes Lischner

      Materials, Imperial College London, Physics, Imperial College London, Department of Materials, Imperial College London, Departments of Physics and Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London

    Authors

    • Johannes Lischner

      Materials, Imperial College London, Physics, Imperial College London, Department of Materials, Imperial College London, Departments of Physics and Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London

    • Hsin-Zon Tsai

      Physics, Univ of California - Berkeley, Univ of California - Berkeley, UCB, Physics, UC Berkeley, Physics, University of California, Berkeley, Department of physics, University of California - Berkeley

    • Jiong Lu

      Chemistry, National University of Singapore, Department of Chemistry, National University of Singapore

    • Arash Omrani

      Physics, UC Berkeley

    • Kenji Watanabe

      National Institute for Materials Science, NIMS, National Institute for Material Science, Advanced Materials Laboratory, National Institute for Materials Science, National Institute of Materials Science, Research Center for Functional Materials, National Institute for Materials Science, National Institute for Materials Science (NIMS, Advanced Materials Laboratory, NIMS, National Institute for Materials Science, Advanced Materials Laboratory, National Institue for Materials Science, National Institute of Material Science, National Institute for Matericals Science, Advanced Materials Laboratory, National Institute for Materials Science, 1-1 Namiki, Advanced materials laboratory, National institute for Materials Science, NIMS-Japan

    • Takashi Taniguchi

      National Institute for Materials Science, NIMS, Advanced Materials Laboratory, National Institute for Materials Science, Chemical Engineering, Kyoto Univ, Advanced materials laboratory, National institute for Materials Science

    • Steven Louie

      Physics, University of California, Berkeley, University of California, Berkeley, Physics, Univ of California - Berkeley, Univ of California - Berkeley, Physics, UC Berkeley, 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, Department of Physics, University of California, Berkeley, Physics Department, University of California Berkeley and Lawrence Berkeley National Lab, Department of physics, University of California - Berkeley, Lawrence Berkeley National Lab and University of California - Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley, UC Berkeley and Lawrence Berkeley National Lab, Physics, University of California - Berkeley

    • Alex Zettl

      UC Berkeley and LBNL, UC berkeley, Univ of California - Berkeley, Physics, UC Berkeley, Physics, University of California, Berkeley, University of California at Berkeley, Physics, University of California - Berkeley, Department of Physics, Univ of California - Berkeley

    • Michael Crommie

      Physics, Univ of California - Berkeley, UC Berkeley and LBNL, Univ of California - Berkeley, UCB, Physics, UC Berkeley, Physics, University of California, Berkeley, Department of physics, University of California - Berkeley, Physics, University of California - Berkeley

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  • First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies

    ORAL

    –

    Presenters

    • Yuan Ping

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

    Authors

    • Yuan Ping

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

    • Ravishankar Sundararaman

      Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

    • Dario Rocca

      Univ Henri Poincare-Nancy/LPMI, University of Lorraine and CNRS, UMR, Universite de Lorraine, CRM2

    • Feng Wu

      Department of Chemistry and Biochemistry, University of California Santa Cruz

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  • Efficiently Capturing Substrate Screening Effects on Level Alignments at Molecule-Metal Interfaces with GW Calculations

    ORAL

    –

    Presenters

    • Zhenfei Liu

      Department of Physics, UC Berkeley and Molecular Foundry, Lawrence Berkeley National Lab, Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory

    Authors

    • Zhenfei Liu

      Department of Physics, UC Berkeley and Molecular Foundry, Lawrence Berkeley National Lab, Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory

    • Felipe H. da Jornada

      Department of Physics, UC Berkeley and Materials Sciences Division, Lawrence Berkeley National Lab, Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley

    • Steven Louie

      Department of Physics, UC Berkeley and Materials Sciences Division, Lawrence Berkeley National Lab

    • Jeffrey Neaton

      Department of Physics, UC Berkeley and Molecular Foundry, Lawrence Berkeley National Lab

    View abstract →