abstract

Manuscript/GW-srDFT.tex

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-Similarly to other electron correlation methods, many-body perturbation theory methods, such as the so-called GW approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set due to the lack of explicit electron-electron terms modeling the infamous electron-electron cusp.
-Here, we propose a density-based basis set correction based on short-range correlation density functionals which significantly speed up the convergence of energetics towards the complete basis set limit.
+Similar to other electron correlation methods, many-body perturbation theory methods, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set.
+This displeasing feature is due to lack of explicit electron-electron terms modeling the infamous ``Kato'' cusp (at the electron-electron coalescence points) and the correlation Coulomb hole around it.
+Here, we propose a computationally efficient density-based basis set correction based on short-range correlation density functionals which significantly speed up the convergence of energetics towards the complete basis set limit.
+The performance of this density-based correction is illustrated by computing the ionization potentials of the twenty smallest atoms and molecules of the GW100 test set at the perturbative $GW$ (or $G_0W_0$) level using increasingly large basis sets.
+We also compute the ionization potentials of the five canonical nucleobase (adenine, cytosine, thymine, guanine and uracil) and show that, here again, a significant improvement is obtained.
 \end{abstract}
 
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