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Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Padé approximant

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conference contribution
submitted on 2024-09-26, 06:41 and posted on 2024-09-26, 09:14 authored by A. Sergeev, F.H. Alharbi, R. Jovanovic, S. Kais

The gradient expansion of the kinetic energy density functional, when applied to atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the integral by replacing the asymptotic series including the sixth order term in the integrand by a rational function. Pad´e approximants show moderate improvements in accuracy in comparison with partial sums of the series. The results are discussed for atoms and Hooke’s law model for two-electron atoms.

Other Information

Published in: Journal of Physics: Conference Series
License: http://creativecommons.org/licenses/by/3.0/
See article on publisher's website: https://dx.doi.org/10.1088/1742-6596/707/1/012011

Conference information: International Physics Conference at the Anatolian Peak (IPCAP2016) 25–27 February 2016, Erzurum, Turkey

History

Language

  • English

Publisher

IOP Publishing

Publication Year

  • 2016

License statement

This Item is licensed under the Creative Commons Attribution 3.0 Unported License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU
  • College of Science and Engineering - HBKU