mp-558226-2/H2O/harm

Equation of state

../../_images/fig_bm4100.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7975.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11212.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7975.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27737.png

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

Summary

../../_images/fig_times14061.png

(a) Computation time