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Physics of the Liquid State I

FOCUS · MAR-N70 · ID: 3096844

Presentations

  • Efficient density functional theory learning with controllable predictive errors: What matters and what counts

    ORAL

    –

    Publication: 1. Fang, X., Ellis, C., Pan, R., Wu, J. and Gu, M. Efficient density functional theory learning with controllable predictive errors: What matters and what counts. (In preparation). <br>2. Fang, X., Gu, M., & Wu, J. (2022). Reliable emulation of complex functionals by active learning with error control. The Journal of Chemical Physics, 157(21).

    Presenters

    • Mengyang Gu

      University of California, Santa Barbara

    Authors

    • Mengyang Gu

      University of California, Santa Barbara

    • Xinyi Fang

      University of California, Santa Barbara

    • Clayton Ellis

      University of California, Santa Barbara

    • Runtong Pan

      University of California Riverside

    • Jianzhong Wu

      University of California, Riverside

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  • Localization dynamics of cavity and non-cavity forming hydrated electrons

    ORAL

    –

    Presenters

    • Benjamin P Fingerhut

      Department of Chemistry and Centre for NanoScience, Ludwig-Maximilians-Universität München

    Authors

    • Benjamin P Fingerhut

      Department of Chemistry and Centre for NanoScience, Ludwig-Maximilians-Universität München

    • Sy Dat Ho

      Department of Chemistry and Centre for NanoScience, Ludwig-Maximilians-Universität München

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  • Phase Behavior of Water

    ORAL · Invited

    –

    Publication: Realistic phase diagram of water from "first principles" data-driven quantum simulations. S.L. Bore, F. Paesani, Nat. Commun. 14, 3349 (2023). https://www.nature.com/articles/s41467-023-38855-1<br><br>Pinpointing the location of the elusive liquid-liquid critical point in water. F. Sciortino, Y. Zhai, S.L. Bore, F. Paesani, in review. https://doi.org/10.26434/chemrxiv-2024-dqqws-v2

    Presenters

    • Francesco Paesani

      University of California, San Diego

    Authors

    • Francesco Paesani

      University of California, San Diego

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  • Real-space local self-motion of protonated and deuterated water

    ORAL

    –

    Publication: Phys. Rev. E 109, 064608 (2024).

    Presenters

    • Yuya Shinohara

      Materials Science and Technology Division, Oak Ridge National Laboratory, USA., Oak Ridge National Laboratory

    Authors

    • Yuya Shinohara

      Materials Science and Technology Division, Oak Ridge National Laboratory, USA., Oak Ridge National Laboratory

    • Takuya Iwashita

      Oita University

    • Masahiro Nakanishi

      Fukuoka Institute of Technology

    • Wojciech Dmowski

      Department of Materials Science and Engineering, The University of Tennessee, Knoxville, USA., University of Tennessee, Knoxville

    • Chae Woo Ryu

      Department of Materials Science and Engineering, Hongik University, Seoul 04066, South Korea., Hongik University

    • Douglas L Abernathy

      Oak Ridge National Laboratory

    • Daisuke Ishikawa

      Japan Synchrotron Radiation Research Institute

    • Alfred Q R Baron

      RIKEN SPring-8 Center

    • Takeshi Egami

      Department of Physics, and Materials Science and Engineering, The University of Tennessee, Knoxville, USA., University of Tennessee

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  • Development of Operator Networks in Classical Density Functional Theory

    ORAL

    –

    Publication: Development of Operator Networks as Forward and Inverse Maps in Classical Density Functional Theory -planned paper<br>High-Dimensional Operator Learning for Molecular Density Functional Theory -planned paper

    Presenters

    • Runtong Pan

      University of California Riverside

    Authors

    • Runtong Pan

      University of California Riverside

    • Jianzhong Wu

      University of California, Riverside

    • Mengyang Gu

      University of California, Santa Barbara

    • Xinyi Fang

      University of California, Santa Barbara

    • Jinni Yang

      Jilin University

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  • Unusual Dynamics of Tetrahedral Liquids Caused by the Competition between Dynamic and Structural Heterogeneity

    ORAL

    –

    Publication: [1] S.-C. Lee, Y Z*, "Unusual dynamics of tetrahedral liquids caused by the competition between dynamic and chemical heterogeneity", J. Chem. Phys. 161, 044502 (2024).<br>[2] P. Luo, Y. Zhai, J. B. Leao, M. Kofu, K. Nakajima, A. Faraone, Y Z*, "Neutron spin echo studies of the structural relaxation of liquid ZnCl2 at the structure factor primary peak and pre-peak", J. Phys. Chem. Lett. 12(1), 392 (2021)<br>[3] P. Luo, Y. Zhai, P. Falus, V. Garcia-Sakai, M. Hartl, M. Kofu, K. Nakajima, A. Faraone, Y Z*, "Q-dependent collective relaxation dynamics of glass-forming liquid Ca0.4K0.6(NO3)1.4 investigated by wide-angle neutron spin-echo", Nature Communications 13, 2092 (2022)<br>[4] S.-C. Lee, Y. Zhai, Z. Li, N. P. Walter, M. Rose, B. J. Heuser, Y Z*, "Comparative studies of the structural and transport properties of molten salt FLiNaK using machine-learned neutral network and reparametrized classical forcefields", J. Phys. Chem. B 125(37), 10562 (2021) Featured as the journal cover art of J. Phys. Chem. B

    Presenters

    • Y Z

      University of Michigan

    Authors

    • Y Z

      University of Michigan

    • Shao-Chun Lee

      University of Michigan

    View abstract →