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

Data di pubblicazione: 12 Nov 2019

RivistaFonte dati: OPENALEXTipo OpenAlex: articleOpen Access
Autori: Szymon Śmiga, Lucian A. Constantin, Fabio Della Sala, Eduardo Fabiano

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.

Fonte
Computation
Volume
7
Fascicolo
4
Pagine
65
Citazioni
19
ID archivio
b66ed863975765024667cb048287206a
Riferimenti
Volume: 7 Issue: 4 Pages: 65