Development of novel kinetic energy functional for orbital-free density functional theory applications

Vittoria Urso ()
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Vittoria Urso: Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010 Arnesano, Italy

International Journal of Theoretical and Applied Finance (IJTAF), 2022, vol. 33, issue 04, 1-14

Abstract: The development of novel Kinetic Energy (KE) functionals is an important topic in density functional theory (DFT). In particular, this happens by means of an analysis with newly developed benchmark sets. Here, I present a study of Laplacian-level kinetic energy functionals applied to metallic nanosystems. The nanoparticles are modeled using jellium sph eres of different sizes, background densities, and number of electrons. The ability of different functionals to reproduce the correct kinetic energy density and potential of various nanoparticles is investigated and analyzed in terms of semilocal descriptors. Most semilocal KE functionals are based on modifications of the second-order gradient expansion GE2 or GE4. I find that the Laplacian contribute is fundamental for the description of the energy and the potential of nanoparticles.

Date: 2022
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DOI: 10.1142/S0129183122500449

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