<?xml version='1.0' encoding='utf-8'?> <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://archive.materialscloud.org/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>