Table 3. Core Electron Binding Energies from ΔSCF Calculations Based on Equation 3 and the SCAN Functional and from Calculations where a G0W0 or G0W0Γ Correction Has Been Applied to ϵmax in Equation 3a.
| Solid | Core level | EB Expt. | EBSCAN | Error | Error | Error | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Li | Li 1s | 54.85 | 54.87 | 0.02 | 54.68 | –0.17 | 54.85 | 0.00 | ||
| Be | Be 1s | 111.85 | 111.91 | 0.06 | 111.58 | –0.27 | 112.34 | 0.49 | ||
| Na | Na 1s | 1071.75 | 1071.59 | –0.16 | 1071.28 | –0.47 | 1071.70 | –0.05 | ||
| Na | Na 2p | 30.51 | 30.66 | 0.15 | 30.35 | –0.16 | 30.77 | 0.26 | ||
| Mg | Mg 1s | 1303.24 | 1303.26 | 0.02 | 1302.82 | –0.42 | 1303.48 | 0.24 | ||
| Mg | Mg 2p | 49.79 | 49.74 | –0.05 | 49.30 | –0.49 | 49.96 | 0.17 | ||
| Graphite | C 1s | 284.41 | 284.19 | –0.22 | 283.77 | –0.64 | 284.53 | 0.12 | ||
| BeO | Be 1s | 110.00 | 110.78 | 0.78 | 109.15 | –0.85 | 109.54 | –0.46 | ||
| BeO | O 1s | 527.70 | 528.83 | 1.13 | 527.20 | –0.50 | 527.59 | –0.11 | ||
| hex-BN | B 1s | 188.35 | 188.44 | 0.09 | 187.41 | –0.94 | 188.02 | –0.33 | ||
| hex-BN | N 1s | 396.00 | 396.36 | 0.36 | 395.33 | –0.67 | 395.94 | –0.06 | ||
| Diamond | C 1s | 284.04 | 284.36 | 0.32 | 283.30 | –0.74 | 284.08 | 0.04 | ||
| beta-SiC | Si 2p | 99.20 | 99.19 | –0.01 | 98.39 | –0.81 | 99.11 | –0.09 | ||
| beta-SiC | C 1s | 281.55 | 281.44 | –0.11 | 280.64 | –0.91 | 281.36 | –0.19 | ||
| Si | Si 2p | 99.03 | 99.17 | 0.14 | 98.65 | –0.38 | 99.36 | 0.33 | ||
| Mean error: | 0.17 | –0.56 | 0.02 | |||||||
| Mean absolute error: | 0.24 | 0.56 | 0.19 | |||||||
In this case
the correction consists
of two parts: ΔEPBE@SCAN shifts
a binding energy onto a scale where the zero is defined by the position
of the VBM predicted by PBE, and
(
) shifts it
further onto a scale where the
zero is defined by the position of the VBM predicted by G0W0@PBE (G0W0Γ@PBE). All energies
are given in eV.