First Principles Modeling of Excited-State Phenomena in Materials: Excited State Methods

Presentations

• First-principles modeling of excited states at finite temperatures: phonon-induced localization, dissociation and screening

  ORAL · Invited

  March 7, 2024, 8:00 AM – March 7, 2024, 8:36 AM

  Presenters

  • Antonios M Alvertis

    • KBR, Inc, NASA Ames Research Center, Moffett Field, Californ
    • Lawrence Berkeley National Laboratory and NASA Ames Research Center
    • Lawrence Berkeley National Laboratory
    • KBR Inc, NASA Ames Research Center, Moffett Field, Materials Science Division, LBNL

  Authors

  • Antonios M Alvertis

    • KBR, Inc, NASA Ames Research Center, Moffett Field, Californ
    • Lawrence Berkeley National Laboratory and NASA Ames Research Center
    • Lawrence Berkeley National Laboratory
    • KBR Inc, NASA Ames Research Center, Moffett Field, Materials Science Division, LBNL

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• Giant plexcitonic effects in small plasmonic nanoparticles from an ab initio GW-BSE approach

  ORAL

  March 7, 2024, 8:36 AM – March 7, 2024, 8:48 AM

  Publication: Giant plexcitonic effects in small plasmonic nanoparticles from an ab initio GW-BSE approach. In preparation.

  Presenters

  • Emma Simmerman

    • Stanford University

  Authors

  • Emma Simmerman

    • Stanford University

  • Aaron R Altman

    • Stanford University

  • Felipe H da Jornada

    • Stanford University

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• Ab initio formalism for exciton-polaritons in two-dimensional materials

  ORAL

  March 7, 2024, 8:48 AM – March 7, 2024, 9:00 AM

  Presenters

  • Christopher J Ciccarino

    • Stanford University

  Authors

  • Christopher J Ciccarino

    • Stanford University

  • Zachary N Mauri

    • Stanford University

  • Jonah B Haber

    • Stanford University
    • Lawrence Berkeley National Laboratory

  • Diana Y Qiu

    • Yale University

  • Felipe H da Jornada

    • Stanford University

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• Optical properties of large systems

  ORAL

  March 7, 2024, 9:00 AM – March 7, 2024, 9:12 AM

  Presenters

  • Ishita Shitut

    • Indian Institute of Science

  Authors

  • Ishita Shitut

    • Indian Institute of Science

  • Manish Jain

    • Indian Institute of Science Bangalore

  • Hulikal R Krishnamurthy

    • Indian Institute of Science Bangalore

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• Time-dependent GW molecular dynamics for an accurate mechanistic description of the dynamics of chemical reactions

  ORAL

  March 7, 2024, 9:12 AM – March 7, 2024, 9:24 AM

  Publication: Manuscript under preparation

  Presenters

  • Aaditya Manjanath

    • National Institute for Materials Science

  Authors

  • Aaditya Manjanath

    • National Institute for Materials Science

  • Ryoji Sahara

    • National Institute for Materials Science

  • Kaoru Ohno

    • Yokohama National University

  • Yoshiyuki Kawazoe

    • Tohoku University

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 7, 2024, 9:24 AM – March 7, 2024, 9:36 AM

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• Role of localization in optimal tuning: From monomers to polymers.

  ORAL

  March 7, 2024, 9:36 AM – March 7, 2024, 9:48 AM

  Presenters

  • Guy Ohad

    • Weizmann Institute of Science

  Authors

  • Guy Ohad

    • Weizmann Institute of Science

  • Michal Hartstein

    • Weizmann Institute of Science

  • Tim Gould

    • Griffith University

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory and UC-Berkeley

  • Leeor Kronik

    • Weizmann Institute of Science

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• Non-empirical prediction of electronic and optical properties of van der Waals materials from a Wannier-localized Optimally Tuned Screened Range-Separated Hybrid functional

  ORAL

  March 7, 2024, 9:48 AM – March 7, 2024, 10:00 AM

  Presenters

  • Maria Camarasa Gomez

    • Weizmann Institute of Science

  Authors

  • Maria Camarasa Gomez

    • Weizmann Institute of Science

  • Stephen E Gant

    • University of California, Berkeley

  • Guy Ohad

    • Weizmann Institute of Science

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory and UC-Berkeley

  • Ashwin Ramasubramaniam

    • University of Massachusetts Amherst

  • Leeor Kronik

    • Weizmann Institute of Science

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• Circular Photogalvanic Effect in Complex Solids from First Principles

  ORAL

  March 7, 2024, 10:00 AM – March 7, 2024, 10:12 AM

  Presenters

  • Andrew Grieder

    • University of Wisconsin Madison

  Authors

  • Andrew Grieder

    • University of Wisconsin Madison

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  • Yuan Ping

    • University of Wisconsin - Madison
    • University of Wisconsin Madison
    • University of Wisconsin-Madison

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• Enhancing Excited State Characterization in Transition Metal Oxides Through Advanced Wavefunction Methods

  ORAL

  March 7, 2024, 10:12 AM – March 7, 2024, 10:24 AM

  Presenters

  • Anouar Benali

    • Argonne National Laboratory

  Authors

  • Anouar Benali

    • Argonne National Laboratory

  • kevin gasperich

    • Argonne National Laboratory

  • Jaron T Krogel

    • Oak Ridge National Lab

  • Cody A Melton

    • Sandia National Laboratories

  • Raymond C Clay

    • Sandia National Laboratories

  • joshua P townsend

    • Sandia National Laboratories

  • Amanda E Dumi

    • Sandia National Laboratories

  • Luke N Shulenburger

    • Sandia National Laboratories

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• Temperature dependent linear and nonlinear optical properties of SrTiO₃from first-principles

  ORAL

  March 7, 2024, 10:24 AM – March 7, 2024, 10:36 AM

  Presenters

  • Junehu Park

    • University of Illinois, Urbana-Champaign

  Authors

  • Junehu Park

    • University of Illinois, Urbana-Champaign

  • Vijaya Begum-Hudde

    • University of Illinois at Urbana-Champaign

  • Andri Darmawan

    • University of Duisburg-Essen

  • Manish Verma

    • University of Duisburg-Essen

  • Markus E Gruner

    • University of Duisburg-Essen

  • Rossitza Pentcheva

    • University of Duisburg-Essen

  • Andre Schleife

    • University of Illinois at Urbana-Champaign

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• Quantum embedding theories for electron-boson coupled systems

  ORAL

  March 7, 2024, 10:36 AM – March 7, 2024, 10:48 AM

  Presenters

  • Zhihao Cui

    • Columbia University

  Authors

  • Zhihao Cui

    • Columbia University

  • David Reichman

    • Columbia University

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• Non-perturbative mass renormalization effects in non-relativistic quantum electrodynamics

  ORAL

  March 7, 2024, 10:48 AM – March 7, 2024, 11:00 AM

  Publication: D. M. Welakuh et al., Non-perturbative mass renormalization effects in non-relativistic quantum electrodynamics.' arXiv:2310.03213 (2023)

  Presenters

  • Davis M Welakuh

    • New York University

  Authors

  • Davis M Welakuh

    • New York University

  • Vasil Rokaj

    • Harvard University

  • Michael Ruggenthaler

    • Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute

  • Angel Rubio

    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure &
    • Max Planck Institute for the Structure & Dynamics of Matter; Center for Computational Quantum Physics, Flatiron Institute
    • Center for Computational Quantum Physics, Flatiron Institute
    • Max Planck Institute for the Structure and Dynamics of Matter - Flatiron Institute
    • Max Planck Institute for Structure and Dynamics of Matter

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