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A Density-Based Basis-Set Incompleteness Correction for GW Methods
- Source :
- J. Chem. Theory Comput. 2020, 16, 1018-1028
- Publication Year :
- 2019
-
Abstract
- Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, 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 electron-electron cusp 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 speeds 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 nucleobases (adenine, cytosine, thymine, guanine, and uracil) and show that, here again, a significant improvement is obtained.<br />Comment: 11 pages, 2 figures (supporting information available)
Details
- Database :
- arXiv
- Journal :
- J. Chem. Theory Comput. 2020, 16, 1018-1028
- Publication Type :
- Report
- Accession number :
- edsarx.1910.12238
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1021/acs.jctc.9b01067