. 2020 May 13;152(18):184107. doi: 10.1063/5.0004635

TABLE VI.

Wall times (s) for the selected 2D and 3D systems. Number of atoms (N_at), number of basis functions (N_bf), time per SCF iteration (t_SCF) for the Coulomb (t_J) and XC (t_xc) parts as well as the total time for calculation of nuclear gradient (t_grad). The calculations used 36 cores of two Xeon Gold 6140 CPUs and 192 Gb RAM.

System^a	Functional	N_at	N_bf	t_SCF	t_J	t_XC	t_grad
SiO₂ (2D)	PBE	840	17 080	399	180	17	173
SiO₂ (2D)	B3LYP	840	17 080	1609	185	1215	…^b
MoS₂ (2D)	PBE	576	15 936	323	144	13	151
MoS₂ (2D)	M06-L	576	15 936	352	146	35	163
FAU (3D)	PBE	576	11 712	271	187	11	166
FAU (3D)	CAM-B3LYP	576	11 712	1120	174	880	…^b

^{^a}

All calculations used pob-TZVP basis sets from Refs. 211 and 212.

^{^b}

Nuclear gradient not yet implemented.