Nuclear quantum effects on the electronic structure of water and ice

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 1084, 
    "_oai": {
      "id": "oai:materialscloud.org:2219"
    }, 
    "description": "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.", 
    "mcid": "2024.89", 
    "id": "2219", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "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)", 
        "type": "Journal reference", 
        "comment": "Paper currently in review"
      }
    ], 
    "doi": "10.24435/materialscloud:pd-j6", 
    "keywords": [
      "electronic structure", 
      "molecular dynamics", 
      "water", 
      "nuclear quantum effects"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry, University of California Davis, Davis, CA, U.S.A"
        ], 
        "familyname": "Berrens", 
        "email": "mlberrens@ucdavis.edu", 
        "givennames": "Margaret"
      }, 
      {
        "affiliations": [
          "Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, U.S.A."
        ], 
        "familyname": "Kundu", 
        "givennames": "Arpan"
      }, 
      {
        "affiliations": [
          "Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, U.S.A."
        ], 
        "familyname": "Calegari Andrade", 
        "givennames": "Marcos F."
      }, 
      {
        "affiliations": [
          "Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, U.S.A."
        ], 
        "familyname": "Pham", 
        "givennames": "Tuan Anh"
      }, 
      {
        "affiliations": [
          "Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, U.S.A.", 
          "Materials Science Division and Center for Molecular Engineering Argonne National Laboratory, Chicago, IL, U.S.A.", 
          "Department of Chemistry, University of Chicago, Chicago, IL, U.S.A."
        ], 
        "familyname": "Galli", 
        "givennames": "Giulia"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of California Davis, Davis, CA, U.S.A."
        ], 
        "familyname": "Donadio", 
        "givennames": "Davide"
      }
    ], 
    "conceptrecid": "2218", 
    "version": 1, 
    "publication_date": "Jun 17, 2024, 18:37:04", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 1137, 
        "checksum": "md5:57ba4c0bafe626fcd9322d85aae6d9f0", 
        "description": "Summary of content", 
        "key": "README.txt"
      }, 
      {
        "size": 16900493, 
        "checksum": "md5:f9fdfedbe2e584b59de66a47dcdda5ff", 
        "description": "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", 
        "key": "NQE_Repository.zip"
      }
    ], 
    "title": "Nuclear quantum effects on the electronic structure of water and ice"
  }, 
  "id": "2219", 
  "updated": "2024-06-17T16:37:04.387517+00:00", 
  "created": "2024-06-15T23:25:54.489089+00:00", 
  "revision": 5
}