mp-703459/H2O/harm

Equation of state

../../_images/fig_bm2216.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4427.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6182.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4427.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24240.png

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

Summary

../../_images/fig_times7869.png

(a) Computation time