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LDA GLLB-SC HSE06 G0W0 GW0 GW
LDA — 3.75 (−3.75) 2.23 (−2.23) 3.30 (−3.00) 3.57 (−3.57) 4.62 (−4.62)
GLLB-SC 3.75 (3.75) — 1.62 (1.51) 1.37 (0.75) 1.39 (0.17) 1.54 (−0.87)
HSE06 2.23 (2.23) 1.62 (−1.51) — 0.76 (−0.76) 1.34 (−1.34) 2.38 (−2.38)
G0W0 3.00 (3.00) 1.37 (−0.75) 0.76 (0.76) — 0.58 (−0.58) 1.62 (−1.62)
GW0 3.57 (3.57) 1.39 (−0.17) 1.34 (1.34) 0.58 (0.58) — 1.04 (−1.04)
GW 4.62 (4.62) 1.54 (0.87) 2.38 (2.38) 1.62 (1.62) 1.04 (1.04) —
Table 1 Mean absolute (signed) error, in eV, for the wide bandgaps of the materials in Figure 2 calculated using LDA, GLLB-SC, HSE06,
G0W0, GW0 and GW as exchange-correlation functionals.
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LDA GLLB-SC HSE06 G0W0 GW0 GW
LDA — 56.8 (42.3) 50.3 (30.2) 47.9 (35.7) 52.4 (39.4) 56.7(45.7)
GLLB-SC 156.9 (73.3) — 27.2 (22.5) 28.0 (18.5) 22.0 (17.0) 15.1 (14.7)
HSE06 121.4 (44.6) 20.3 (17.9) — 13.0 (8.1) 12.8 (13.6) 16.4 (22.7)
G0W0 103.1 (58.9) 19.5 (16.3) 10.0 (9.5) — 9.0 (6.2) 18.0 (16.1)
GW0 124.9 (70.5) 17.9 (17.1) 12.6 (17.0) 10.1 (6.7) — 9.9 (10.6)
GW 153.3 (91.0) 15.4 (18.6) 19.7 (31.0) 22.7 (19.4) 11.4 (11.9) —
Table 2 Mean relative error, in %, for the small (wide) bandgaps of the materials in Figure 2 calculated using LDA, GLLB-SC, HSE06,
G0W0, GW0 and GW as exchange-correlation functionals.
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