mp-557082-2/H2O/harm

Equation of state

../../_images/fig_bm4256.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8364.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11757.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8364.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28126.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times14690.png

(a) Computation time