mp-730101-2/H2/harm

Harmonic properties

../../_images/fig_bandos_pr4040.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5390.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4040.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23853.png

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

Summary

../../_images/fig_times7001.png

(a) Computation time