Comparison and Validation of Recent Exchange-Correlation Functionals for First-Principles Simulations of Water

We present results of first-principles molecular dynamics simulations of liquid water obtained with the recently proposed SCAN density functional[1]. Results are compared with those obtained with the PBE0 hybrid density functional. Estimates of the variance of pair correlation functions, number of hydrogen bonds and angular correlations are derived in order to determine the duration of simulations needed for statistically significant comparisons.
[1] J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).
[2] http://qboxcode.org