Published April 1, 2016
| Version v1
Journal article
Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Padé approximant
- 1. Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar)
Description
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. (paper)
Availability note (English)
Available from http://dx.doi.org/10.1088/1742-6596/707/1/012011Additional details
Identifiers
Publishing Information
- Journal Title
- Journal of Physics. Conference Series (Online)
- Journal Volume
- 707
- Journal Issue
- 1
- Journal Page Range
- [8 p.]
- ISSN
- 1742-6596
Conference
- Title
- International physics conference at the Anatolian Peak
- Acronym
- IPCAP2016
- Dates
- 25-27 Feb 2016
- Place
- Erzurum (Turkey)
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 49005697
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ACCURACY; ASYMPTOTIC SOLUTIONS; ATOMS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONS; ENERGY DENSITY; FUNCTIONS; INTEGRALS; KINETIC ENERGY; PADE APPROXIMATION
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; ELEMENTARY PARTICLES; ENERGY; EVALUATION; FERMIONS; LEPTONS; MATHEMATICAL SOLUTIONS; VARIATIONAL METHODS