Assessing the Accuracy of Various Exchange-Correlation Functionals in Capturing Nuclear Quantum Effects on the Melting Point of Ice Ih

ORAL

Abstract



Nuclear quantum effects (NQEs) play a role in ice and water. The melting point of ice Ih is affected by NQEs, as shown by the observed isotope effects. However, calculations of the quantum corrections of the melting point of ice Ih using different exchange-correlation functionals in DFT can give qualitatively different results, depending on how they model the hydrogen bond strentgh. In this work, we benchmark the NQEs on the melting point of ice Ih using path integral molecular dynamics based on machine learning forcefields trained on DFT calculations with revPBE-D3, revPEB0-D3, SCAN, SCAN0, and PBE0-TS functionals.

* This work was supported by the "Chemistry in Solution and at Interfaces" (CSI) Center funded by the United States Department of Energy under Award No. DE-SC0019394

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Presenters

  • Yifan Li

    Princeton University

Authors

  • Yifan Li

    Princeton University

  • Bingjia Yang

    Princeton University

  • Chunyi Zhang

    Princeton University

  • Roberto Car

    Princeton University