Ab initio theory and modeling of water

ORAL

Abstract

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water (PNAS 114, 10846-10851). SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice Ih at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.

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Presenters

  • Mohan Chen

    Department of Physics, Temple Univ, Department of Physics, Temple University

Authors

  • Mohan Chen

    Department of Physics, Temple Univ, Department of Physics, Temple University

  • Hsin-Yu Ko

    Department of Chemistry, Princeton Univ, Department of Chemistry , Princeton University

  • Richard Remsing

    Department of Chemistry, Temple University

  • Marcos Andrade

    Department of Chemistry, Princeton Univ, Department of Chemistry , Princeton University

  • Biswajit Santra

    Department of Chemistry, Princeton Univ

  • Zhaoru Sun

    Department of Physics, Temple University

  • Annabella Selloni

    Department of Chemistry, Princeton Univ, Chemistry, Princeton University, Department of Chemistry , Princeton University

  • Roberto Car

    Department of Chemistry, Princeton, Department of Chemistry, Princeton Univ, Department of Chemistry , Princeton University, Princeton University, Physics, Princeton University, Department of Chemistry, Princeton University

  • Michael Klein

    Institute for Computational Molecular Science, Temple University, Department of Physics, Temple University, Temple University, Chemistry, Temple University

  • John Perdew

    Department of Physics, Temple University, Temple Univ, Temple University, Physics, Temple Univ

  • Xifan Wu

    Department of Physics, Temple Univ, Physics, Temple Univ, Department of Physics, Temple University, Temple Univ, Physics, Temple University