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Ab initio electronic structure of liquid water: Molecular dynamics snapshots

Wei Chen1*, Francesco Ambrosio1, Giacomo Miceli1, Alfredo Pasquarello1*

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

* Corresponding authors emails: wei.chen@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:2018.0023/v1 [version v1]

Publication date: Dec 10, 2018

How to cite this record

Wei Chen, Francesco Ambrosio, Giacomo Miceli, Alfredo Pasquarello, Ab initio electronic structure of liquid water: Molecular dynamics snapshots, Materials Cloud Archive 2018.0023/v1 (2018), doi: 10.24435/materialscloud:2018.0023/v1.

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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
water_cls.tar.gz
MD5md5:78067281309d7b4dea40a6ae3f702cd3
28.2 KiB The archive includes a xyz file containing 20 snapshots of 32 water molecules generated at 300 K with path-integral molecular dynamics using only 1 bead, hence classical water. The time interval between the snapshots is 0.4 ps. The b parameter in the rVV10 functional is 8.9.
water_nqe.tar.gz
MD5md5:ba486dd7d1579732a4d9b1d5c2851ee1
163.3 KiB The archive compiles a series of snapshots of 32 water molecules generated at 300 K with path-integral molecular dynamics. Each xyz file corresponds to one bead, hence 6 beads in total. The time interval between the snapshots is 0.4 ps. The b parameter in the rVV10 functional is 8.9.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

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

Keywords

liquid water nuclear quantum effect

Version history:

2018.0023/v1 (version v1) [This version] Dec 10, 2018 DOI10.24435/materialscloud:2018.0023/v1