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Pierre-Francois Loos 2019-12-09 10:24:46 +01:00
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2
JCTC_revision/GW-srDFT.tex
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@ -375,7 +375,7 @@ Within the {\GW} approximation, the correlation part of the self-energy reads
& + 2 \sum_{a}^{\Nvirt} \sum_{m} \frac{[pa|m]^2}{\omega - \e{a} - \Om{m} + i \eta},
\end{split}
\end{equation}
where $i$ runs over the $\Nocc$ occupied orbitals, $a$ runs over the $\Nvirt$ virtual orbitals, $m$ labels excited states (see below), and $\eta$ is a positive infinitesimal.
\titou{where $i$ runs over the $\Nocc$ occupied orbitals, $a$ runs over the $\Nvirt$ virtual orbitals, $m$ labels excited states (see below)}, and $\eta$ is a positive infinitesimal.
The screened two-electron integrals
\begin{equation}
[pq|m] = \sum_{i}^{\Nocc} \sum_{a}^{\Nvirt} (pq|ia) (\bX_m+\bY_m)_{ia}

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JCTC_revision/SI/Tab1.txt Normal file
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%%% TABLE I %%%
GOWO@HF GOWO@HF+srLDA GOWO@HF+srPBE GOWO@HF
Mol. cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z CBS
He 24.36 24.57 24.67 24.72 24.63 24.69 24.73 24.74 24.66 24.69 24.72 24.74 24.75
Ne 20.87 21.39 21.63 21.73 21.38 21.67 21.80 21.84 21.56 21.73 21.81 21.83 21.82
H2 16.25 16.48 16.56 16.58 16.42 16.54 16.58 16.60 16.42 16.53 16.58 16.60 16.61
Li2 5.23 5.34 5.39 5.42 5.31 5.37 5.41 5.43 5.28 5.37 5.41 5.43 5.44
LiH 7.96 8.16 8.25 8.28 8.13 8.23 8.28 8.30 8.10 8.21 8.27 8.30 8.31
HF 15.54 16.16 16.42 16.52 16.01 16.41 16.57 16.61 16.15 16.45 16.57 16.61 16.62
Ar 15.40 15.72 15.93 16.08 15.85 15.98 16.09 16.18 15.91 15.99 16.08 16.17 16.15
H2O 12.16 12.79 13.04 13.14 12.58 13.01 13.16 13.21 12.68 13.03 13.16 13.20 13.23
LiF 10.75 11.35 11.59 11.70 11.21 11.60 11.73 11.79 11.34 11.63 11.73 11.78 11.79
HCl 12.40 12.77 12.96 13.05 12.79 12.99 13.10 13.13 12.83 12.99 13.09 13.12 13.12
BeO 9.47 9.77 9.98 10.09 9.85 9.97 10.09 10.15 9.93 9.98 10.08 10.15 10.16
CO 14.66 15.02 15.17 15.24 14.99 15.18 15.26 15.29 15.04 15.18 15.25 15.29 15.30
N2 15.87 16.31 16.48 16.56 16.22 16.50 16.59 16.62 16.30 16.50 16.58 16.62 16.62
CH4 14.43 14.74 14.86 14.90 14.69 14.85 14.91 14.93 14.73 14.85 14.90 14.93 14.95
BH3 13.35 13.64 13.74 13.78 13.57 13.73 13.78 13.80 13.58 13.72 13.78 13.80 13.82
NH3 10.59 11.13 11.32 11.40 10.93 11.30 11.41 11.45 10.99 11.30 11.41 11.44 11.47
BF 11.08 11.30 11.38 11.42 11.29 11.40 11.43 11.45 11.29 11.38 11.42 11.45 11.45
BN 11.35 11.69 11.85 11.92 11.67 11.85 11.94 11.98 11.72 11.85 11.93 11.97 11.98
SH2 10.10 10.49 10.65 10.72 10.44 10.67 10.76 10.78 10.45 10.66 10.74 10.77 10.78
F2 15.93 16.30 16.51 16.61 16.42 16.56 16.67 16.71 16.58 16.61 16.67 16.71 16.69

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JCTC_revision/SI/Tab2.txt Normal file
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@ -0,0 +1,23 @@
%%% TABLE II %%%
GOWO@HF GOWO@HF+srLDA GOWO@HF+srPBE GOWO@HF
Mol. cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z CBS
He 23.99 23.98 24.03 24.04 24.26 24.09 24.09 24.07 24.29 24.10 24.08 24.07 24.06
Ne 20.35 20.88 21.05 21.05 20.86 21.16 21.22 21.16 21.05 21.22 21.23 21.15 21.12
H2 15.98 16.13 16.19 16.21 16.16 16.20 16.22 16.22 16.16 16.19 16.22 16.22 16.23
Li2 5.15 5.24 5.28 5.31 5.23 5.28 5.30 5.32 5.21 5.27 5.30 5.32 5.32
LiH 7.32 7.49 7.56 7.59 7.48 7.55 7.59 7.61 7.45 7.54 7.58 7.61 7.62
HF 14.95 15.61 15.82 15.85 15.41 15.85 15.97 15.94 15.56 15.89 15.97 15.93 15.94
Ar 14.93 15.25 15.42 15.50 15.37 15.50 15.58 15.60 15.44 15.52 15.58 15.59 15.56
H2O 11.53 12.21 12.43 12.47 11.95 12.43 12.55 12.54 12.05 12.45 12.55 12.54 12.56
LiF 9.89 10.60 10.82 10.94 10.35 10.84 10.96 11.02 10.48 10.87 10.96 11.02 11.02
HCl 11.96 12.34 12.50 12.57 12.35 12.56 12.64 12.65 12.39 12.56 12.63 12.64 12.63
BeO 9.16 9.44 9.63 9.74 9.53 9.64 9.74 9.80 9.61 9.65 9.74 9.79 9.80
CO 13.67 14.02 14.13 14.18 14.00 14.18 14.22 14.23 14.05 14.18 14.22 14.23 14.22
N2 14.84 15.30 15.44 15.50 15.22 15.50 15.55 15.56 15.31 15.51 15.54 15.55 15.55
CH4 13.85 14.15 14.27 14.30 14.11 14.27 14.32 14.33 14.15 14.27 14.32 14.33 14.35
BH3 12.87 13.13 13.22 13.26 13.09 13.23 13.27 13.28 13.10 13.22 13.26 13.28 13.29
NH3 9.96 10.56 10.73 10.75 10.31 10.72 10.82 10.80 10.37 10.72 10.81 10.79 10.82
BF 10.66 10.87 10.92 10.94 10.88 10.96 10.97 10.97 10.88 10.95 10.96 10.97 10.96
BN 11.07 11.40 11.54 11.60 11.40 11.56 11.63 11.65 11.45 11.56 11.62 11.65 11.65
SH2 9.69 10.10 10.25 10.30 10.03 10.28 10.35 10.36 10.04 10.27 10.34 10.35 10.36
F2 14.92 15.38 15.57 15.64 15.41 15.65 15.73 15.74 15.57 15.69 15.73 15.73 15.71