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

Presentations

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

  Invited

  March 7, 2018, 8:00 AM – March 7, 2018, 8:36 AM

  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

  March 7, 2018, 8:36 AM – March 7, 2018, 8:48 AM

  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

  View abstract →

• Many-Body Perturbation Theory for molecules: Physicists' approach versus Chemists' approach

  ORAL

  March 7, 2018, 8:48 AM – March 7, 2018, 9:00 AM

  Presenters

  • Fabien Bruneval

    • SRMP, CEA

  Authors

  • Fabien Bruneval

    • SRMP, CEA

  View abstract →

• Understanding The Structure-function Relation In Natural Dyes

  ORAL

  March 7, 2018, 9:00 AM – March 7, 2018, 9:12 AM

  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

  View abstract →

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

  ORAL

  March 7, 2018, 9:12 AM – March 7, 2018, 9:24 AM

  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

  View abstract →

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

  ORAL

  March 7, 2018, 9:24 AM – March 7, 2018, 9:36 AM

  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

  March 7, 2018, 9:36 AM – March 7, 2018, 9:48 AM

  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

  March 7, 2018, 9:48 AM – March 7, 2018, 10:00 AM

  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 →

• Charge transfer and singlet fission quantum dynamics in organic photovoltaics

  ORAL

  March 7, 2018, 10:00 AM – March 7, 2018, 10:12 AM

  Presenters

  • Pengfei Huo

    • Chemistry , University of Rochester

  Authors

  • Pengfei Huo

    • Chemistry , University of Rochester

  • Sharma Yamijala

    • Chemistry , University of Rochester

  View abstract →

• Quasiparticle excitations of molecular chains on graphene

  ORAL

  March 7, 2018, 10:12 AM – March 7, 2018, 10:24 AM

  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

  View abstract →

• Many-body perturbation theory analysis of point defects in bulk and monolayer semiconducting materials

  ORAL

  March 7, 2018, 10:24 AM – March 7, 2018, 10:36 AM

  Presenters

  • Kirk Lewis

    • Department of Electrical and Computer Engineering, Boston Univ

  Authors

  • Kirk Lewis

    • Department of Electrical and Computer Engineering, Boston Univ

  • Sahar Sharifzadeh

    • Department of Electrical and Computer Engineering, Boston Univ
    • Boston University

  View abstract →

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

  ORAL

  March 7, 2018, 10:36 AM – March 7, 2018, 10:48 AM

  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

  View abstract →

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

  ORAL

  March 7, 2018, 10:48 AM – March 7, 2018, 11:00 AM

  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 →