Ab initio electronic structure of liquid water: Molecular dynamics snapshots

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.

Identifier
Source https://archive.materialscloud.org/record/2018.0023/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:78
Provenance
Creator Chen, Wei; Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo
Publisher Materials Cloud
Publication Year 2018
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering