Density Functional Theory II: DFT and Excited States
FOCUS · MAR-B71 · ID: MAR-B71
Presentations
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Non-Perturbative Electron Dynamics: Making TDDFT as Reliable as it is in the Response Regime
Invited-In-person · Invited
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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
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Neepa Maitra
- Rutgers University - Newark
Authors
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Neepa Maitra
- Rutgers University - Newark
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An Equivariant Model for Quantum Chemical Tensor Learning
Oral-In-person
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Presenters
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Hong-Zhou Ye
- University of Maryland, College Park
Authors
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Hong-Zhou Ye
- University of Maryland, College Park
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Kecai Xuan
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Zhuoran Long
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Propagator Mixed with Machine Learning for the Time-Dependent Kohn-Sham Equations
Oral-In-person
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Presenters
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Adonay Sissay
- Northwestern State University
Authors
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Adonay Sissay
- Northwestern State University
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Implementation of Time-Dependent Maximally Localized Wannier Functions in INQ
Oral-In-person
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Presenters
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John Bost
- University of North Carolina at Chapel Hill
Authors
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John Bost
- University of North Carolina at Chapel Hill
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Christopher Shepard
- University of North Carolina at Chapel H
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Victor Sandoval-Cordoza
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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-In-person
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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
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Dhyey Ray
- Rutgers University
Authors
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Dhyey Ray
- Rutgers University
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Neepa Maitra
- Rutgers University - Newark
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DAVOOD B. DAR
- Rutgers University
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Anna Baranova
- Rutgers University-Newark
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Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model
Invited-In-person · Invited
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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.4c03548Presenters
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Fang Liu
- Emory University
Authors
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Fang Liu
- Emory University
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Fangning Ren
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Xu Chen
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Periodic Photon Many-Body Dispersion: Exchange-Correlation Functional for Materials in Optical Cavities
Oral-In-person
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Presenters
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Mohammad Hassan
- City College of New York
Authors
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Mohammad Hassan
- City College of New York
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Johannes Flick
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Time-dependent Kohn-Sham potential for quantum electrodynamical density functional theory: Insights from exact factorization
Oral-In-person
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Presenters
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Anna Baranova
- Rutgers University-Newark
Authors
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Anna Baranova
- Rutgers University-Newark
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Neepa Maitra
- Rutgers University - Newark
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Hybrid XC functionals in all-electron RT-TDDFT simulation of extended periodic systems
Oral-In-person
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Presenters
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Christopher Shepard
- University of North Carolina at Chapel H
Authors
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Christopher Shepard
- University of North Carolina at Chapel H
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Jianhang Xu
- University of North Carolina at Chapel Hill
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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-In-person
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Presenters
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Jack Taylor
- Rutgers University - Newark
Authors
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Jack Taylor
- Rutgers University - Newark
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Neepa Maitra
- Rutgers University - Newark
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