materialscloud:2018.0023/v1
Published December 10, 2018 | Version v1
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Ab initio electronic structure of liquid water: Molecular dynamics snapshots

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

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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.

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References

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