274 citations · 1.1k across the 26 of their papers we have counts for
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cond-mat.soft2004
Two exchange-correlation functionals compared for first-principles liquid water
M. V. Fernandez-Serra, G. Ferlat, Emilio Artacho
The first-principles description of liquid water using ab initio molecular dynamics (AIMD) based on Density Functional theory (DFT) has recently been found to require long equilibr…
cond-mat.soft2004★ 169 cited
Network equilibration and first-principles liquid water
M. V. Fernandez-Serra, Emilio Artacho
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the sim…