TY - JOUR
T1 - Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Padé approximant
AU - Sergeev, A.
AU - Alharbi, F. H.
AU - Jovanovic, R.
AU - Kais, S.
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2016/5/4
Y1 - 2016/5/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84977262828&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/707/1/012011
DO - 10.1088/1742-6596/707/1/012011
M3 - Conference article
AN - SCOPUS:84977262828
SN - 1742-6588
VL - 707
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
IS - 1
M1 - 012011
T2 - 1st International Physics Conference at the Anatolian Peak, IPCAP 2016
Y2 - 25 February 2016 through 27 February 2016
ER -