Ab initio electronic structure of liquid water: Molecular dynamics snapshots

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Chen, Wei</dc:creator>
  <dc:creator>Ambrosio, Francesco</dc:creator>
  <dc:creator>Miceli, Giacomo</dc:creator>
  <dc:creator>Pasquarello, Alfredo</dc:creator>
  <dc:date>2018-12-10</dc:date>
  <dc:description>This entry provides the snapshots of liquid water generated with ab initio molecular dynamics using rVV10 density functional at room temperature. Nuclear quantum effects are taken into account through path-integral molecular dynamics simulations. </dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2018.0023/v1</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:2018.0023/v1</dc:identifier>
  <dc:identifier>mcid:2018.0023/v1</dc:identifier>
  <dc:identifier>oai:materialscloud.org:78</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>liquid water</dc:subject>
  <dc:subject>nuclear quantum effect</dc:subject>
  <dc:title>Ab initio electronic structure of liquid water: Molecular dynamics snapshots</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>