diff --git a/Manuscript/GW-srDFT.tex b/Manuscript/GW-srDFT.tex index f623e3e..332b328 100644 --- a/Manuscript/GW-srDFT.tex +++ b/Manuscript/GW-srDFT.tex @@ -214,8 +214,11 @@ % \centering % \includegraphics[width=\linewidth]{TOC} %\end{wrapfigure} -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} \maketitle