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Quantum Simulation for Quantum Chemistry

ORAL · MAR-L16 · ID: 3107739

Presentations

  • Quantum Computing and Simulations for Energy-related Applications

    ORAL

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    Publication: 1) S. E. Crawford, R. A. Shugayev, H. P. Paudel, P. Lu, M. Syamlal, P. R. Ohodnicki, R. Gentry, Y. Duan, "Quantum information science: review and perspective for energy applications", Advanced Quantum Technologies, 4(2021)2100049. doi: 10.1002/qute.202100049<br>2) H. P. Paudel, M. Syamlal, S. E. Crawford, Y.-L. Lee, R. A. Shugayev, P. Lu, P. R. Ohodnicki, D. Mollot, Y. Duan, "Quantum computing and simulations for energy applications: review and perspective", ACS Engineering Au, 2(3) (2022)151-196. doi: 10.1021/acsengineeringau.1c00033.<br>3) M. T. Nguyen, Y.-L. Lee, Q. Shao, Y. Duan, "Quantum Computing of Vibrational Properties for CO2 Capture Application", AVS Quantum Science 5(1)(2023)013801. doi: 10.1116/5.0137750.<br>4) H. P. Paudel, S. E. Crawford, Y.-L. Lee, R. A. Shugayev, M. Leuenberger, M. Syamlal, P. R. Ohodnicki, P. Lu, D. Mollot, Y. Duan, "Quantum Networking for Energy Applications: Review and Perspective", Advanced Quantum Technologies, 6(2023)202300096. doi:10.1002/qute.202300096.<br>5) B. Avramidis, H. P. Paudel, D. Alfonso, Y. Duan, K. Jordan, "Ground State Property Calculations of LiHy Complexes using IBM Qiskit's Quantum Simulator", AIP Advances 14(2024)035047. doi: 10.1063/5.0188249.<br>6) H. P. Paudel, G. Lander, S. E. Crawford, Y. Duan, "Stress Sensing at Nanoscale Using Nitrogen Vacancy Centers in Diamond: A Model for a Quantum Manometer", Nanomaterials, 14(2024)675. doi: 10.3390/nano14080675.<br>7) D. Alfonso, B. Avramidis, H. Paudel, Y. Duan, "How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?", Nanomaterials, 14(15)(2024)1267. doi: 10.3390/nano14151267.<br>8) F. Shayeganfar, A. Ramazani, V. Sundararaghavan, Y. Duan, "Quantum Graph Computing and Quantum Graph Learning; Graph theory algorithm in quantum computer sciences and image classification", Applied Physical Review (2024) submitted.

    Presenters

    • Yuhua Duan

      National Energy Technology Laboratory (NETL)

    Authors

    • Yuhua Duan

      National Energy Technology Laboratory (NETL)

    • Hari P Paudel

      The National Energy Technology Laboratory (NETL)

    • Scott E Crawford

      National Energy Technology Laboratory

    • Yueh-Lin Lee

      National Energy Technology Laboratory (NETL)

    • Manh Tien Nguyen

      University of Kentucky, National Energy Technology Laboratory

    • Dominic Alfonso

      The National Energy Technology Laboratory (NETL)

    View abstract →

  • Exploring quantum computing for materials discovery in direct air capture applications

    ORAL

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    Publication: M. A. Barroca, R. B. F. Neumann, M. Steiner, APL Quantum 1, 046103 (2024)<br>https://doi.org/10.1063/5.0219500

    Presenters

    • Mathias B Steiner

      IBM Research - Brazil, IBM Research

    Authors

    • Mathias B Steiner

      IBM Research - Brazil, IBM Research

    • Marco Antonio G Barroca

      IBM Research

    • Rodrigo Neumann

      IBM Research - Brazil, IBM Research

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  • Quantum Computer-Enhanced Surface Reaction Simulations for Battery Materials through Sample-Based Quantum Diagonalization and Local Embedding

    ORAL

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    Presenters

    • Marco Antonio Barroca

      IBM Research - Brazil, IBM Research

    Authors

    • Marco Antonio Barroca

      IBM Research - Brazil, IBM Research

    • Rodrigo Neumann

      IBM Research - Brazil, IBM Research

    • Tanvi P Gujarati

      IBM Quantum

    • Vidushi Sharma

      IBM Research

    • Maxwell Giammona

      IBM Research

    • Young-Hye Na

      IBM Research

    • Benjamin Wunsch

      IBM Research - Yorktown Heights, IBM Research

    • Antonio Mezzacapo

      IBM Thomas J. Watson Research Center, IBM Quantum, IBM

    • Mathias B Steiner

      IBM Research - Brazil, IBM Research

    View abstract →

  • Chemistry Beyond Exact Solutions on a Quantum-centric Supercomputer

    ORAL

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    Publication: [1] Robledo Moreno et al. "Chemistry Beyond Exact Solutions on a Quantum-Centric Supercomputer", arXiv:2405.05068 (2024).<br>[2] Barison, Robledo Moreno and Motta "Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization", (in preparation).<br>[3] Kaliakin et al. "Accurate quantum-centric simulations of supramolecular interactions", arXiv:arXiv:2410.09209 (2024).

    Presenters

    • Javier Robledo Moreno

      IBM Thomas J. Watson Research Center

    Authors

    • Javier Robledo Moreno

      IBM Thomas J. Watson Research Center

    • Mario Motta

      IBM Thomas J. Watson Research Center

    • Stefano Barison

      École Polytechnique Fédérale de Lausanne

    • Susanta Das

      Cleveland Clinic

    • Holger Haas

      IBM Quantum, IBM Research

    • Ali Javadi

      IBM Thomas J. Watson Research Center, IBM Quantum

    • Caleb Johnson

      IBM Quantum, IBM Reseach

    • Petar Jurcevic

      IBM Thomas J. Watson Research Center

    • William Kirby

      IBM Research

    • Danil Kaliakin

      Cleveland Clinic

    • Zhen Li

      Cleveland Clinic

    • Simon Martiel

      IBM Quantum, IBM Research

    • Abhishek Mitra

      Cleveland Clinic

    • Abdullah Ash Saki

      IBM Research

    • Kunal Sharma

      IBM Thomas J. Watson Research Center

    • Sandeep Sharma

      University of Colorado Boulder

    • Tomonori Shirakawa

      RIKEN

    • Iskandar Sitdikov

      IBM Thomas J. Watson Research Center

    • Rong-Yang Sun

      RIKEN

    • Kevin J Sung

      IBM Thomas J. Watson Research Center

    • Minh C Tran

      IBM Quantum, IBM Quantum, IBM Research Cambridge, IBM Research

    • Seiji Yunoki

      RIKEN

    • Kenneth M Merz

      Cleveland Clinic

    • Antonio Mezzacapo

      IBM Thomas J. Watson Research Center, IBM Quantum, IBM

    View abstract →

  • Robustness of near-thermal dynamics on digital quantum computers

    ORAL

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    Publication: E. Chertkov, Y.-H. Chen, M. Lubasch, D. Haves, M. Foss-Feig. arXiv:2410.10794 (2024).

    Presenters

    • Eli Chertkov

      Quantinuum

    Authors

    • Eli Chertkov

      Quantinuum

    • Yi-Hsiang Chen

      Quantinuum

    • Michael Lubasch

      Quantinuum

    • David Hayes

      Quantinuum

    • Michael Foss-Feig

      Quantinuum

    View abstract →