Abstract
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. Padé 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.
| Original language | English |
|---|---|
| Article number | 012011 |
| Journal | Journal of Physics: Conference Series |
| Volume | 707 |
| Issue number | 1 |
| DOIs | |
| State | Published - 4 May 2016 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© Published under licence by IOP Publishing Ltd.
ASJC Scopus subject areas
- General Physics and Astronomy
Fingerprint
Dive into the research topics of 'Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Padé approximant'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver