Theory and Simulations of Non Equilibrium Quantum Physics of Materials II

Presentations

• Real-Time Electron-Nuclear Dynamics of Large Material Systems with Density Functional Tight Binding Approaches

  Invited-In-person · Invited

  March 17, 2026, 3:30 PM – March 17, 2026, 4:06 PM

  Publication: Journal of the American Chemical Society, 146, 35313-35320 (2024)
  Journal of Hazardous Materials, 498, 139939 (2025)

  Presenters

  • Bryan Wong

    • University of California, Riverside

  Authors

  • Bryan Wong

    • University of California, Riverside

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• Large-scale Electron Dynamics Simulations of Periodic Systems Using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT)

  Oral-In-person

  March 17, 2026, 4:06 PM – March 17, 2026, 4:18 PM

  Presenters

  • Liangbo Liang

    • Oak Ridge National Laboratory

  Authors

  • Liangbo Liang

    • Oak Ridge National Laboratory

  • Wenchang Lu

    • North Carolina State University

  • Emil Briggs

    • North Carolina State University

  • Jacek Jakowski

    • Oak Ridge National Laboratory

  • Jerzy Bernholc

    • NC State University

  • Panchapakesan Ganesh

    • Oak Ridge National Laboratory

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• Persistent oscillations induced by a decoherence-free subspace in open quantum systems

  Oral-In-person

  March 17, 2026, 4:18 PM – March 17, 2026, 4:30 PM

  Presenters

  • Hiroto Masuda

    • University of Tsukuba

  Authors

  • Hiroto Masuda

    • University of Tsukuba

  • Kyo Yoshida

  • Yasuhiro Tokura

    • University of Tsukuba

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• On the disappearance of Z₁ oscillations in electronic stopping power with velocity from first principles

  Oral-In-person · Withdrawn

  March 17, 2026, 4:30 PM – March 17, 2026, 4:42 PM

  Presenters

  • Noor Ul Ain Noor Ul Ain

    • Univ of Cambridge

  Authors

  • Noor Ul Ain Noor Ul Ain

    • Univ of Cambridge

  • Emilio Artacho

    • Univ of Cambridge

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• Effect of photo irradiation to hydrogen impurity in b-rhombohedral boron

  Oral-In-person

  March 17, 2026, 4:42 PM – March 17, 2026, 4:54 PM

  Presenters

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

  Authors

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

  • Naoki Uemura

  • Wataru Hayami

  • Kohei Soga

  • Kaoru Kimura

  • Liang Z Tan

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• Electron thermalization behavior in graphene using TDDFT

  Oral-In-person

  March 17, 2026, 4:54 PM – March 17, 2026, 5:06 PM

  Presenters

  • Uday Panta

    • University of California, Merced

  Authors

  • Uday Panta

    • University of California, Merced

  • David Strubbe

    • University of California, Merced

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• Dielectric-Dependent Hybrid XC Functionals in RT-TDDFT via the MLWF Gauge

  Oral-In-person

  March 17, 2026, 5:06 PM – March 17, 2026, 5:18 PM

  Presenters

  • Victor Sandoval-Cardoza

    • University of North Carolina at Chapel Hill

  Authors

  • Victor Sandoval-Cardoza

    • University of North Carolina at Chapel Hill

  • Christopher Shepard

    • University of North Carolina at Chapel H

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill

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• Secondary-electron emission from first principles

  Oral-In-person

  March 17, 2026, 5:18 PM – March 17, 2026, 5:30 PM

  Presenters

  • Andre Schleife

    • University of Illinois at Urbana-Champaign

  Authors

  • Andre Schleife

    • University of Illinois at Urbana-Champaign

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• First-principles density-matrix dynamics for solids with the inclusion of non-Markovian effects

  Oral-In-person

  March 17, 2026, 5:30 PM – March 17, 2026, 5:42 PM

  Publication: J. Simoni, G. Riva, and Y. Ping, J. Chem. Phys. (perspective) , in press (2025), arXiv:2504.17936 [cond-mat.mtrl-sci].

  Presenters

  • Jacopo Simoni

    • University of Wisconsin Madison

  Authors

  • Jacopo Simoni

    • University of Wisconsin Madison

  • Gabriele Riva

    • University of Wisconsin - Madison

  • Yuan Ping

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• Implementation and validation of efficient exact exchange in the real-time TDDFT INQ code

  Oral-In-person

  March 17, 2026, 5:42 PM – March 17, 2026, 5:54 PM

  Publication: Implementation and validation of efficient exact exchange in the real-time TDDFT INQ code (planned paper)

  Presenters

  • Emma Simmerman

    • Stanford University

  Authors

  • Emma Simmerman

    • Stanford University

  • Xavier Andrade

    • Lawrence Livermore National Laboratory

  • Alfredo Correa

    • Lawrence Livermore Natl Lab

  • Felipe da Jornada

    • Stanford University

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• Enhanced excitonic emission from single layer MoSe₂ interfaced with superconductor NbN

  Oral-In-person

  March 17, 2026, 5:54 PM – March 17, 2026, 6:06 PM

  Presenters

  • Volodymyr Turkowski

    • University of Central Florida

  Authors

  • Volodymyr Turkowski

    • University of Central Florida

  • Theodoros Panagiotakopoulos

    • University of Central Florida

  • Seyma Esra Atalay

  • Martin Esmann

  • Christian Schneider

  • Talat Rahman

    • University of Central Florida

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