Supplemental Material for “Fully Consistent DFT Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen”

Born-Oppenheimer molecular dynamic (BOMD) simulations were performed via the Vienna ab initio simulation package (VASP) [1-3] using the SCAN-L [4,5] exchange-correlation (XC) functional. The rVV10 [6,7] correlation correction was included in all simulations, unless specifically stated otherwise. Note, rVV10 is set as to include only the long range interactions while preserving the description of the short and intermediate range interactions by SCAN-L. The motive here is to incorporate the long range van der Waals interaction that are not represented well by SCAN (or SCAN-L), despite its reasonable treatment in the vicinity of equilibrium bond lengths. Those long-range contributions may play an important role in H2 dissociation.