Polarizability, Infrared and Raman Spectra of Water from First-Principles Simulations Using Recent Exchange-Correlation Functionals*

We present the results of a series of uncorrelated first-principles molecular dynamics simulations of liquid water obtained with the recently proposed SCAN density functional[1]. Results are compared with those obtained using the PBE density functional, and known experimental results. Estimates of the polarizability, infrared spectra, and Raman spectra are calculated. These results, in addition to previous structural analysis performed by us and others, are used to further evaluate the accuracy of the SCAN functional when applied to simulations of water.

[1] J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).
[2] http://qboxcode.org