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Keywords = Laplacian-level meta-GGA

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16 pages, 838 KB  
Article
The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development
by Szymon Śmiga, Lucian A. Constantin, Fabio Della Sala and Eduardo Fabiano
Computation 2019, 7(4), 65; https://doi.org/10.3390/computation7040065 - 12 Nov 2019
Cited by 14 | Viewed by 3539
Abstract
The Laplacian of the electronic density diverges at the nuclear cusp, which complicates the development of Laplacian-level meta-GGA (LLMGGA) kinetic energy functionals for all-electron calculations. Here, we investigate some Laplacian renormalization methods, which avoid this divergence. We developed two different LLMGGA functionals, which [...] Read more.
The Laplacian of the electronic density diverges at the nuclear cusp, which complicates the development of Laplacian-level meta-GGA (LLMGGA) kinetic energy functionals for all-electron calculations. Here, we investigate some Laplacian renormalization methods, which avoid this divergence. We developed two different LLMGGA functionals, which improve the kinetic energy or the kinetic potential. We test these KE functionals in the context of Frozen-Density-Embedding (FDE), for a large palette of non-covalently interacting molecular systems. These functionals improve over the present state-of-the-art LLMGGA functionals for the FDE calculations. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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