APS Logo

Assigning Structures to Spectra Using Density Functional Theory: Method and Applications III

FOCUS · L25 · ID: 381718

Presentations

  • Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by deep neural network

    ORAL

    –

    Presenters

    • Chunyi Zhang

      Department of physics, Temple University, Temple University

    Authors

    • Chunyi Zhang

      Department of physics, Temple University, Temple University

    • Mohan Chen

      Peking University

    • Linfeng Zhang

      Program in Applied and Computational Mathematics, Princeton University, Princeton University, Beijing Institute of Big Data Research, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

    • Michael L Klein

      Chemistry, Temple University, Temple University

    • John Perdew

      Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University

    • Xifan Wu

      Department of physics, Temple University, Temple University

    View abstract →

  • First principles simulations of the liquid-liquid transition in water using deep neural networks

    ORAL

    –

    Presenters

    • Thomas Edward Gartner

      Princeton University, Department of Chemistry, Princeton University

    Authors

    • Thomas Edward Gartner

      Princeton University, Department of Chemistry, Princeton University

    • Linfeng Zhang

      Program in Applied and Computational Mathematics, Princeton University, Princeton University, Beijing Institute of Big Data Research, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

    • Pablo Piaggi

      Princeton University, Department of Chemistry, Princeton University

    • Roberto Car

      Department of Chemistry, Princeton University, Princeton University, Department of Chemistry, Princeton University, Princeton, NJ 08544, USA

    • Athanassios Panagiotopoulos

      Department of Chemical & Biological Engineering, Princeton University

    • Pablo Gaston Debenedetti

      Department of Chemical & Biological Engineering, Princeton University

    View abstract →

  • Time-reversible high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory

    ORAL

    –

    Presenters

    • Julien Roulet

      Ecole Polytechnique Federale de Lausanne

    Authors

    • Julien Roulet

      Ecole Polytechnique Federale de Lausanne

    • Jiri Vanicek

      Ecole Polytechnique Federale de Lausanne, Laboratory of Theoretical Physical Chemistry, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne

    View abstract →

  • Structural Anharmonicity Provides a New Prospective of Vibrational Frequency Shifts in Ferroelectric and Antiferroelectric Materials

    ORAL

    –

    Presenters

    • Sydney N Lavan

      Wayne State University

    Authors

    • Sydney N Lavan

      Wayne State University

    • Cathleen A Saraza

      Wayne State University

    • Kanwar Bhular

      Wayne State University

    • Sardou Sabeyo-Yonta

      Wayne State University

    • Adedayo M Sanni

      Wayne State University

    • Aaron S Rury

      Wayne State University

    View abstract →

  • Probing the unpaired Fe spins across the spin crossover of [Fe(L1)(bipy)]<sub>n</sub> coordination polymer by X-ray photoemission spectroscopy

    ORAL

    –

    Presenters

    • Thilini Ekanayaka

      Department of Physics and Astronomy, University of Nebraska - Lincoln

    Authors

    • Thilini Ekanayaka

      Department of Physics and Astronomy, University of Nebraska - Lincoln

    • Hannah Kurz

      Inorganic Chemistry IV, University of Bayreuth.

    • Ashley S. Dale

      Department of Physics, Indiana University Purdue University-Indianapolis

    • Guanhua Hao

      Department of Physics and Astronomy, University of Nebraska - Lincoln

    • Aaron Mosey

      Department of Physics, Indiana University Purdue University-Indianapolis

    • Esha Mishra

      Department of Physics and Astronomy, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska-Lincoln

    • Alpha N'Diaye

      Advanced Light Source, Lawrence Berkeley National Laboratory, Advanced Light Source, Lawrence Berkeley National Laboratory, Lawrence Berkeley Laboratory, E O Lawrence Berkeley National Laboratory, Berkeley, CA, US, academic/govt, Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    • Ruihua Cheng

      Department of Physics, Indiana University Purdue University-Indianapolis

    • Birgit Weber

      Inorganic Chemistry IV, University of Bayreuth.

    • Peter A Dowben

      Physics and Astronomy, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska-Lincoln, University of Nebraska - Lincoln

    View abstract →

  • Evaporation of water nanodroplets: does size matter?

    ORAL

    –

    Presenters

    • Luis Ruiz Pestana

      Civil, Architectural, and Environmental Engineering, University of Miami

    Authors

    • Luis Ruiz Pestana

      Civil, Architectural, and Environmental Engineering, University of Miami

    • Teresa Head-Gordon

      Department of Chemistry, University of California Berkeley

    View abstract →