Density Functional Theory II: DFT and Excited States

Presentations

• Non-Perturbative Electron Dynamics: Making TDDFT as Reliable as it is in the Response Regime

  ORAL · Invited

  March 16, 2026, 12:00 PM – March 16, 2026, 12:36 PM

  Publication: [1] Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved, D. B. Dar, A. Baranova, and N. T. Maitra, Phys. Rev. Lett. 133, 096401 (2024)
  [2] Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations, D. Ray, A. Baranova, D. B. Dar, N. T. Maitra, submitted (2025); arxiv: 2510.17605
  [3] Post-pulse dipole instability in adiabatic TDDFT: Fact or artifact? D. B. Dar et al. in preparation (2025).

  Presenters

  • Neepa T Maitra

    • Rutgers University - Newark

  Authors

  • Neepa T Maitra

    • Rutgers University - Newark

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• An Equivariant Model for Quantum Chemical Tensor Learning

  ORAL

  March 16, 2026, 12:36 PM – March 16, 2026, 12:48 PM

  Presenters

  • Hong-Zhou Ye

    • University of Maryland, College Park

  Authors

  • Hong-Zhou Ye

    • University of Maryland, College Park

  • Kecai Xuan

    • University of Maryland, College Park

  • Zhuoran Long

    • University of Maryland, College Park

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• Propagator Mixed with Machine Learning for the Time-Dependent Kohn-Sham Equations

  ORAL

  March 16, 2026, 12:48 PM – March 16, 2026, 1:00 PM

  Presenters

  • Adonay Sissay

    • Northwestern State University

  Authors

  • Adonay Sissay

    • Northwestern State University

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• Implementation of Time-Dependent Maximally Localized Wannier Functions in INQ

  ORAL

  March 16, 2026, 1:00 PM – March 16, 2026, 1:12 PM

  Presenters

  • John Lucas Bost

    • University of North Carolina at Chapel Hill

  Authors

  • John Lucas Bost

    • University of North Carolina at Chapel Hill

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  • Victor Sandoval-Cordoza

    • University of North Carolina at Chapel Hill

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill

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• Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations

  ORAL

  March 16, 2026, 1:12 PM – March 16, 2026, 1:24 PM

  Publication: D. Ray, A. Baranova, D. B. Dar, and N. T. Maitra, arXiv:2510.17605 [physics.chem-ph] (2025). https://doi.org/10.48550/arXiv.2510.17605

  Presenters

  • Dhyey A Ray

    • Rutgers University

  Authors

  • Dhyey A Ray

    • Rutgers University

  • Neepa T Maitra

    • Rutgers University - Newark

  • DAVOOD B. DAR

    • Rutgers University

  • Anna Baranova

    • Rutgers University-Newark

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• Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model

  ORAL · Invited

  March 16, 2026, 1:24 PM – March 16, 2026, 2:00 PM

  Publication: Size-Transferable Prediction of Excited State Properties for Molecular Assemblies with a Machine Learning Exciton Model
  Fangning Ren, Xu Chen, and Fang Liu
  The Journal of Physical Chemistry Letters 2025 16 (10), 2541-2552
  DOI: 10.1021/acs.jpclett.4c03548

  Presenters

  • Fang Liu

    • Emory University

  Authors

  • Fang Liu

    • Emory University

  • Fangning Ren

    • Emory University

  • Xu Chen

    • Emory University

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• Periodic Photon Many-Body Dispersion: Exchange-Correlation Functional for Materials in Optical Cavities

  ORAL

  March 16, 2026, 2:00 PM – March 16, 2026, 2:12 PM

  Presenters

  • Mohammad H Hassan

    • City College of New York

  Authors

  • Mohammad H Hassan

    • City College of New York

  • Johannes Flick

    • CCNY
    • The City College of New York

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• Time-dependent Kohn-Sham potential for quantum electrodynamical density functional theory: Insights from exact factorization

  ORAL

  March 16, 2026, 2:12 PM – March 16, 2026, 2:24 PM

  Presenters

  • Anna Baranova

    • Rutgers University-Newark

  Authors

  • Anna Baranova

    • Rutgers University-Newark

  • Neepa T Maitra

    • Rutgers University - Newark

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• Hybrid XC functionals in all-electron RT-TDDFT simulation of extended periodic systems

  ORAL

  March 16, 2026, 2:24 PM – March 16, 2026, 2:36 PM

  Presenters

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  Authors

  • Christopher C Shepard

    • University of North Carolina at Chapel H

  • Jianhang Xu

    • University of North Carolina at Chapel Hill

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill

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• Benchmarking dressed TDDFT: a critical appraisal of double-excitation energies and oscillator strengths

  ORAL

  March 16, 2026, 2:36 PM – March 16, 2026, 2:48 PM

  Presenters

  • Jack T Taylor

    • Rutgers University - Newark

  Authors

  • Jack T Taylor

    • Rutgers University - Newark

  • Neepa T Maitra

    • Rutgers University - Newark

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