Table 1 Energy differences from the reference basis-set extrapolated QP energies \({E}_{QP\,\text{-}\,\infty }^{NC}\) and impact of the corrections

		\({E}_{QP\,\text{-}\,\infty }^{NC}-{E}_{QP}^{US}({N}_{pw}^{(1)})\)		\({E}_{QP\,\text{-}\,\infty }^{NC}-[{E}_{QP}^{US}({N}_{pw}^{(1)})\,\text{+}\,\Delta BS]\)		\({E}_{QP\,\text{-}\,\infty }^{NC}-[{E}_{QP}^{US}({N}_{pw}^{(1)})\,\text{+}\Delta BS\text{+}\,\Delta NV]\)
Systems	\({N}_{pw}^{(1)}\)	VBM (meV)	CBM (meV)	VBM (meV)	CBM (meV)	VBM (meV)	CBM (meV)
AlAs	910	−164	−173	−119	−115	1	−2
AlP	820	−77	−88	−18	−19	−14	−7
AlSb	1110	−123	−128	−64	−57	1	−2
CdO	580	−179	−28	−113	−22	−6	2
CdS	860	−95	−97	20	−47	−3	1
CdSe	1300	−325	−189	−258	−176	−43	−21
CdTe	1150	−231	−135	−105	−66	5	8
GaAs	910	−204	−221	−163	−171	2	5
GaP	760	−103	−134	−36	−58	35	3
GaN	960	−212	−199	−26	−80	50	−20
InP	860	−138	−118	−37	−102	−4	−2
InSb	1150	−166	−100	−78	−47	1	6
MgO	430	−361	−274	−169	−165	−26	−16
SiC	600	−96	−86	−12	−32	−9	−11
ZnS	760	−269	−97	−125	−36	4	−1
ZnSe	1100	−328	−180	−268	−174	5	7
ZnTe	1060	−302	−93	−191	−23	21	9
MAE		198	138	106	82	14	7
σ		91	61	82	58	16	6

The table illustrates how the ΔBS and ΔNV corrections effectively approximate the reference quasi-particle energies for a group of 19 typical semiconductors and insulators. The third and fourth columns list the deviations from the reference for \({E}_{QP}^{US}({N}_{pw}^{(1)},{N}_{k})\) at the VBM and CBM Γ k−point, as determined in the dense branch of the workflow in Fig. 2. The inclusion of ΔBS lowers the differences by ~ 40% on average, while the combined corrections reduce them by more than 90%. The bold values highlight the aggregate measures—MAE and standard deviation—that summarize performance over the entire dataset.

Quick links

Search