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