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Nuclear quantum effects on the electronic structure of water and ice

Margaret Berrens1*, Arpan Kundu2, Marcos F. Calegari Andrade3, Tuan Anh Pham3, Giulia Galli2,4,5, Davide Donadio6

1 Department of Chemistry, University of California Davis, Davis, CA, U.S.A

2 Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, U.S.A.

3 Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, U.S.A.

4 Materials Science Division and Center for Molecular Engineering Argonne National Laboratory, Chicago, IL, U.S.A.

5 Department of Chemistry, University of Chicago, Chicago, IL, U.S.A.

6 Department of Chemistry, University of California Davis, Davis, CA, U.S.A.

* Corresponding authors emails: mlberrens@ucdavis.edu
DOI10.24435/materialscloud:pd-j6 [version v1]

Publication date: Jun 17, 2024

How to cite this record

Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade, Tuan Anh Pham, Giulia Galli, Davide Donadio, Nuclear quantum effects on the electronic structure of water and ice, Materials Cloud Archive 2024.89 (2024), https://doi.org/10.24435/materialscloud:pd-j6


The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. Despite numerous former studies, a comprehensive understanding of nuclear quantum effects (NQE) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

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1.1 KiB Summary of content
16.1 MiB This folder contains the input and starting files for the paper 'Nuclear Quantum Effects on the Electronic Structure of Water and Ice' including starting files for the classical and quantum simulations using lammps and i-pi with the NEP and DNNP, starting files for electronic structure calculations using CP2K with the revPBE0 functional, Qbox with the SCAN functional, and WEST


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External references

Journal reference (Paper currently in review)
M. Berrens, A. Kundu, M. F. Calegari Andrade, T. A. Pham, G. Galli, D. Donadio, submitted to Journal of Physical Chemistry Letters, XX, XX, (XXXX)


electronic structure molecular dynamics water nuclear quantum effects

Version history:

2024.89 (version v1) [This version] Jun 17, 2024 DOI10.24435/materialscloud:pd-j6