1.
J Chem Phys
; 153(14): 144710, 2020 Oct 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33086842
RESUMO
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.