Theoretical Chemical Physics from DFT to Wavepacket Dynamics

Presentations

• Density Functional Theory-based Embedding for Periodic Systems Using Gaussian Basis Functions

  ORAL

  March 18, 2025, 8:30 AM – March 18, 2025, 8:42 AM

  Publication: J. Chem. Theory Comput. 2024, XXXX, XXX, XXX-XXX<br>J. Chem. Theory Comput. 2022, 18, 11, 6892–6904

  Presenters

  • Manas Sharma

    Indian Institute of Science, Bengaluru

  Authors

  • Manas Sharma

    Indian Institute of Science, Bengaluru

  • Marek Sierka

    Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743Jena, Germany

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• Oral: Ultralow lattice thermal conductivity in twisted CrI₃/1T-MoS₂ van der Waals heterostructure.

  ORAL

  March 18, 2025, 8:42 AM – March 18, 2025, 8:54 AM

  Publication: Anil K Singh, W Gao, P Deb, Twist proximity endowed large figure of merit in band modulated CrI3/1T-MoS2 moiré superlattice, ACS Applied Materials & Interfaces, 16(2024), 35438-35446.

  Presenters

  • Anil K Singh

    Tezpur University

  Authors

  • Anil K Singh

    Tezpur University

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• Exploring novel observables in strong light-matter coupling by using QEDFT

  ORAL

  March 18, 2025, 8:54 AM – March 18, 2025, 9:06 AM

  Publication: 1-Cankut Tasci, Leonardo A. Cunha, and Johannes Flick. Photon many-body dispersion: an<br>exchange-correlation functional for strongly coupled light-matter systems. arXiv preprint<br>arXiv:2404.04765, 2024. https://arxiv.org/abs/2404.04765. (Submitted to PRL)<br>2-Cankut Tasci, Leonardo A. Cunha, and Johannes Flick. Exploring novel observables in strong light-matter coupling by using QEDFT (planned paper)

  Presenters

  • Cankut Tasci

    City College of New York, CUNY GC

  Authors

  • Cankut Tasci

    City College of New York, CUNY GC

  • Leonardo dos Anjos Cunha

    Simons Foundation (Flatiron Institute)

  • Johannes Flick

    CCNY, CUNY GC, Simons Foundation (Flatiron Institute), City College of New York, City College of New York and Flatiron Institute's Center for Computational Quantum Physics (CCQ)

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• Cavity Quantum Electrodynamics Enables para- and ortho-Selective Electrophilic Bromination of Nitrobenzene

  ORAL

  March 18, 2025, 9:06 AM – March 18, 2025, 9:18 AM

  Presenters

  • Braden M Weight

    University of Rochester

  Authors

  • Braden M Weight

    University of Rochester

  • Daniel J Weix

    University of Wisconsin-Madison

  • Zachary Tonzetich

    University of Texas at San Antonio

  • Todd Douglas Krauss

    University of Rochester

  • Pengfei Huo

    University of Rochester

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• Geometric properties and integrators for ab initio single-Hessian Gaussian wavepacket dynamics

  ORAL

  March 18, 2025, 9:18 AM – March 18, 2025, 9:30 AM

  Publication: D. Barbiero, J. J. L. Vaníček, "On the single-Hessian Gaussian wavepacket dynamics", planned.

  Presenters

  • Davide Barbiero

    Ecole Polytechnique Federale de Lausanne

  Authors

  • Davide Barbiero

    Ecole Polytechnique Federale de Lausanne

  • Jiri J Vanicek

    Ecole Polytechnique Federale de Lausanne

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• Evaluating vibronic spectra beyond the Condon and Herzberg-Teller approximations with Hagedorn wavepacket dynamics

  ORAL

  March 18, 2025, 9:30 AM – March 18, 2025, 9:42 AM

  Presenters

  • Michele Gandolfi

    École Polytechnique Fédérale de Lausanne

  Authors

  • Michele Gandolfi

    École Polytechnique Fédérale de Lausanne

  • Jiri J Vanicek

    Ecole Polytechnique Federale de Lausanne

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• Herman-Kluk coherence thermofield dynamics

  ORAL

  March 18, 2025, 9:42 AM – March 18, 2025, 9:54 AM

  Publication: Herman-Kluk coherence thermofield dynamics, F. Kröninger, Jiří J. L. Vaníček, in preparation

  Presenters

  • Fabian Kröninger

    Ecole Polytechnique Federale de Lausanne

  Authors

  • Fabian Kröninger

    Ecole Polytechnique Federale de Lausanne

  • Jiri J Vanicek

    Ecole Polytechnique Federale de Lausanne

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• Kagome compounds Pt₃Tl₂and Pt₃In₂, their Fermi surface and dHvA frequencies

  ORAL

  March 18, 2025, 9:54 AM – March 18, 2025, 10:06 AM

  Presenters

  • samuel flores garcia

    National Autonomous University of Mexico

  Authors

  • samuel flores garcia

    National Autonomous University of Mexico

  • Jonathan Guerrero-Sanchez

    Centro de Nanociencias y Nanotecnologia (CNyN-UNAM), National Autonomous University of Mexico, Universidad Nacional Autonoma de Mexico UNAM, Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología UNAM (CNyN), Virtual Materials Modeling Laboratory, Center for Nanoscience and Nanotechnology, Universidad Nacional Autónoma de México, Ensenada, Mexico

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• Large Asymmetric Spin-Scattering at Ferromagnet/Nonmagnetic Interfaces Predicted from Combined First-Principles Methods

  ORAL

  March 18, 2025, 10:06 AM – March 18, 2025, 10:18 AM

  Presenters

  • Tien Quang Nguyen

    Shinshu University

  Authors

  • Tien Quang Nguyen

    Shinshu University

  • Mary Clare Escano

    Fukui University

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