Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics
O Wohlfahrt and C Dellago and M Sega, JOURNAL OF CHEMICAL PHYSICS, 153, 144710 (2020).
Aided by a neural network representation of the density functional theory potential energy landscape of water in the Revised Perdew-Burke- Ernzerhof approximation corrected for dispersion, we calculate several structural and thermodynamic properties of its liquid/vapor interface. The neural network speed allows us to bridge the size and time scale gaps required to sample the properties of water along its liquid/vapor coexistence line with unprecedented precision.
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