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/10.1088/1742-6596/707/1/012011

Additional details

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