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Quantum Simulation
Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Pade approximant
arXiv
Authors: A. Sergeev, R. Jovanovic, S. Kais, F. H. Alharbi
Year
2014
Paper ID
46619
Status
Preprint
Abstract Read
~2 min
Abstract Words
84
Citations
N/A
Abstract
The gradient expansion of the kinetic energy functional, when applied for 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. Pade approximants show moderate improvements in accuracy in comparison with partial sums of the series. The results are discussed for atoms and Hooke law model for two electron atoms.
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- The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally...
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