Theoretical Methods in Chemical Physics

Presentations

• Complete basis set orbital representation for DMRG using multiwavelets

  ORAL

  March 21, 2025, 2:30 PM – March 21, 2025, 2:42 PM

  Publication: Planned paper by the title: Complete basis set orbital representation for DMRG using multiwavelets

  Presenters

  • Martina Nibbi

    TU Munich

  Authors

  • Martina Nibbi

    TU Munich

  • Luca Frediani

    UiT University of Tromsø, The Arctic University of Norway

  • Evgueni Dinvay

    UiT University of Tromsø, The Arctic University of Norway,

  • Christian B Mendl

    TU Munich

  View abstract →

• On-the-fly ab initio Hagedorn wavepacket dynamics: single vibronic level fluorescence spectra of difluorocarbene

  ORAL

  March 21, 2025, 2:42 PM – March 21, 2025, 2:54 PM

  Publication: Z. T. Zhang, M. Visegrádi, J. J. L. Vaníček, arXiv:2409.01862 [physics.chem-ph]

  Presenters

  • Zhan Tong Zhang

    Ecole Polytechnique Federale de Lausanne

  Authors

  • Zhan Tong Zhang

    Ecole Polytechnique Federale de Lausanne

  • Mate Visegradi

    Ecole Polytechnique Federale de Lausanne

  • Jiri J Vanicek

    Ecole Polytechnique Federale de Lausanne

  View abstract →

• Auxiliary field quantum Monte Carlo with matrix product states

  ORAL

  March 21, 2025, 2:54 PM – March 21, 2025, 3:06 PM

  Presenters

  • Eirik Fadum Kjoenstad

    California Institute of Technology

  Authors

  • Eirik Fadum Kjoenstad

    California Institute of Technology

  • Garnet K Chan

    Caltech, California Institute of Technology

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• Block-correlated Coupled Cluster Methods for Strongly Correlated Systems

  ORAL

  March 21, 2025, 3:06 PM – March 21, 2025, 3:18 PM

  Publication: X. Ren, J. Zou, H. Zhang, W. Li and S. Li, J. Phys. Chem. Lett. 2024, 15, 693.

  Presenters

  • Shuhua Li

    Nanjing University

  Authors

  • Shuhua Li

    Nanjing University

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• Time-Dependent Coupled-Cluster Formalism for the Propagation of Quantum Superpositions

  ORAL

  March 21, 2025, 3:18 PM – March 21, 2025, 3:30 PM

  Publication: Mosquera, M. A. (2023). Second response theory: a theoretical formalism for the propagation of quantum superpositions. Electronic Structure, 5(4), 045001.

  Presenters

  • Martin A Mosquera

    Montana State University

  Authors

  • Martin A Mosquera

    Montana State University

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• Exploring Magnetic Properties of Defected Chromium Triiodide Monolayers

  ORAL

  March 21, 2025, 3:30 PM – March 21, 2025, 3:42 PM

  Presenters

  • Nathan C Palley

    Centre College

  Authors

  • Nathan C Palley

    Centre College

  • Chenjie Shang

    Centre College

  • Marina G Will

    Centre College

  • Emily J Crabb

    Centre College

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• Real-Time Simulations of Molecules in Electric Fields via Configuration Interaction Theory

  ORAL

  March 21, 2025, 3:42 PM – March 21, 2025, 3:54 PM

  Publication: J. Chem. Phys. 159, 204108 (2023)<br>J. Optical Society of America B 41, 8, C74 (2024)

  Presenters

  • Benjamin G Peyton

    Michigan State University

  Authors

  • Benjamin G Peyton

    Michigan State University

  • Angela K Wilson

    Michigan State University

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• Abstract Withdrawn

  ORAL Withdrawn

  March 21, 2025, 3:54 PM – March 21, 2025, 4:06 PM

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 21, 2025, 4:06 PM – March 21, 2025, 4:18 PM

  View abstract →

• Basis set error in finite temperature electronic structure calculations: observations, considerations, and future goals

  ORAL

  March 21, 2025, 4:18 PM – March 21, 2025, 4:30 PM

  Presenters

  • William Z Van Benschoten

    Michigan State University

  Authors

  • William Z Van Benschoten

    Michigan State University

  • James J Shepherd

    Michigan State University

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• Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor Hypercontraction

  ORAL

  March 21, 2025, 4:30 PM – March 21, 2025, 4:42 PM

  Publication: https://arxiv.org/abs/2409.12708

  Presenters

  • Yu Wang

    Technical University of Munich

  Authors

  • Yu Wang

    Technical University of Munich

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• A simple and Efficient Way to Incorporate Anharmonicity within Density Functional Theory Calculations

  ORAL

  March 21, 2025, 4:42 PM – March 21, 2025, 4:54 PM

  Presenters

  • Kushantha P. K Withanage

    University of Texas at El Paso

  Authors

  • Kushantha P. K Withanage

    University of Texas at El Paso

  • Jesús Pedroza-Montero

    University of Texas at El Paso

  • Md Fhokrul Islam

    University of Texas at El Paso

  • Mark R Pederson

    University of Texas at El Paso

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• Classical Optimization Strategies for ADAPT-VQE for Chemical Applications

  ORAL

  March 21, 2025, 4:54 PM – March 21, 2025, 5:06 PM

  Presenters

  • Wayne Mullinax

    NASA Ames Research Center

  Authors

  • Wayne Mullinax

    NASA Ames Research Center

  • Norm M Tubman

    National Aeronautics and Space Administration (NASA)

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• Accurate fine structure of low-lying triplet states of the carbon atom

  ORAL

  March 21, 2025, 5:06 PM – March 21, 2025, 5:18 PM

  Publication: Fine structure splittings in low-lying triplet states of the carbon atom

  Presenters

  • Sergiy Bubin

    Nazarbayev University

  Authors

  • Sergiy Bubin

    Nazarbayev University

  • Pavel Rzhevskii

    Nazarbayev University

  • Dmitry Tumakov

    Universität Hamburg

  • Toreniyaz Shomenov

    National Laboratory Astana

  View abstract →