Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Pade approximant

2014/11/04 by A. Sergeev, Alexey Sergeev, Raka Jovanović +9
Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Quantum Mechanics and Non-Hermitian Physics #Quantum Physics (quant-ph) #quant-ph

paper · pdf · doi:10.48550/arxiv.1411.0804

4 pages, 2 tables

openalex publication_date 2014/11/04 · arxiv created 2015/08/27 · arxiv updated 2015/08/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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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