Heat-current filtering for Green-Kubo and Helfand-moment molecular dynamics predictions of thermal conductivity: Application to the organic crystal $\beta$-HMX

Andrey Pereverzev, Tommy Sewell

The closely related Green-Kubo and Helfand moment approaches are applied to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ($\beta$-HMX) at $T=30…