10.24435/MATERIALSCLOUD:2018.0023/V1
Chen, Wei
Ambrosio, Francesco
Miceli, Giacomo
Pasquarello, Alfredo
Ab initio electronic structure of liquid water: Molecular dynamics snapshots
Materials Cloud
2018
liquid water
nuclear quantum effect
2018-12-10
en
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
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.