Journal
COMPUTATION
Volume 7, Issue 4, Pages -Publisher
MDPI
DOI: 10.3390/computation7040065
Keywords
Laplacian-level meta-GGA; kinetic energy functional; frozen-density-embedding; regularization
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Funding
- Polish National Science Center [2016/21/D/ST4/00903]
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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.
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