mp-558412/H2CO2/harm

Harmonic properties

../../_images/fig_bandos_pr8015.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11272.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8015.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27777.png

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

Summary

../../_images/fig_times14131.png

(a) Computation time