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Article

The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development

1
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun, Poland
2
Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy
3
Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy
*
Author to whom correspondence should be addressed.
Received: 28 October 2019 / Revised: 8 November 2019 / Accepted: 9 November 2019 / Published: 12 November 2019
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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. View Full-Text
Keywords: Laplacian-level meta-GGA; kinetic energy functional; frozen-density-embedding; regularization Laplacian-level meta-GGA; kinetic energy functional; frozen-density-embedding; regularization
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MDPI and ACS Style

Śmiga, S.; Constantin, L.A.; Della Sala, F.; Fabiano, E. The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development. Computation 2019, 7, 65. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040065

AMA Style

Śmiga S, Constantin LA, Della Sala F, Fabiano E. The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development. Computation. 2019; 7(4):65. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040065

Chicago/Turabian Style

Śmiga, Szymon, Lucian A. Constantin, Fabio Della Sala, and Eduardo Fabiano. 2019. "The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development" Computation 7, no. 4: 65. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040065

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