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Computation 2016, 4(2), 19; doi:10.3390/computation4020019

Kinetic and Exchange Energy Densities near the Nucleus

1
Center for Biomolecular Nanotechnologies @UNILE, Italian Institute of Technology (IIT), Via Barsanti, Arnesano 73010, Italy
2
Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), via Arnesano, Lecce 73100, Italy
*
Author to whom correspondence should be addressed.
Academic Editors: Karlheinz Schwarz and Agnes Nagy
Received: 15 February 2016 / Revised: 23 March 2016 / Accepted: 28 March 2016 / Published: 2 April 2016
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Abstract

We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the semiclassical limit of large non-relativistic neutral atoms. We show that a model based on the helium iso-electronic series is very accurate, as also confirmed by numerical calculations on real atoms up to two thousands electrons. Based on this model, we propose non-local density-dependent ingredients that are suitable for the description of the kinetic and exchange energy densities in the region close to the nucleus. These non-local ingredients are invariant under the uniform scaling of the density, and they can be used in the construction of non-local exchange-correlation and kinetic functionals. View Full-Text
Keywords: density functional theory (DFT); semiclassical theory; hydrogenic orbitals; nuclear cusp; kinetic energy density; exchange energy density density functional theory (DFT); semiclassical theory; hydrogenic orbitals; nuclear cusp; kinetic energy density; exchange energy density
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Constantin, L.A.; Fabiano, E.; Della Sala, F. Kinetic and Exchange Energy Densities near the Nucleus. Computation 2016, 4, 19.

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