materialscloud:2018.0023/v1
Published December 10, 2018 | Version v1
Dataset Open

Ab initio electronic structure of liquid water: Molecular dynamics snapshots

Creators

  • 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Contact person

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.

Files

File preview

files_description.md

All files

Files (192.3 KiB)

Name Size
md5:4ef10c8508319f1958da16a7296a7d36
729 Bytes Preview Download
md5:78067281309d7b4dea40a6ae3f702cd3
28.2 KiB Download
md5:ba486dd7d1579732a4d9b1d5c2851ee1
163.3 KiB Download

References

Journal reference
W. Chen, F. Ambrosio, G. Miceli, and A. Pasquarello, doi: 10.1103/PhysRevLett.117.186401