The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development
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 develope...
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| Veröffentlicht in: | Computation 2019, Vol.7 (4), p.65 |
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| creator | Śmiga, Szymon Constantin, Lucian A. Della Sala, Fabio Fabiano, Eduardo |
| description | 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. |
| doi_str_mv | 10.3390/computation7040065 |
| format | Article |
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| subjects | Density Energy Kinetic energy Mathematical analysis |
| title | The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development |
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