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◇ arXiv2026-08-14· physics.comp-ph

Updated all-electron Dirac--Fock densities and an element-adaptive parameterisation of scattering factors and potentials for neutral atoms

Ivan Lobato, Zezhong Zhang, Sandra Van Aert, Angus I. Kirkland

原始摘要(英文原文)· Original abstract
Updated reference data and an analytic parameterisation of elastic electron and X-ray scattering are presented for all 118 neutral atoms. The reference electron densities for the multi-electron elements $Z=2$--$118$ are computed with the relativistic B-spline Dirac--Fock code atomx, while hydrogen is constructed from the exact relativistic one-electron Dirac $1s$ solution; the electron scattering factor $f_e(g)$, X-ray scattering factor $f_x(g)$ and radial moments are derived from these densities. The reported parameterisation extends the fixed-size Lobato--Van Dyck hydrogenic expansion while retaining closed-form expressions for $f_x(g)$, $ρ(r)$, the electrostatic potential $V(r)$ and the projected potential $V(R)$. These extensions are an element-adaptive basis size $n_t(Z)$, a simultaneous real- and reciprocal-space fit, an exact $\langle r^4\rangle$ constraint in place of the non-relativistic Kato cusp, and a charge-carrying Dirac--Padé basis term that adds a polynomial-times-exponential shape channel without replacing the hydrogenic basis by a tabulated Dirac radial function or assigning the term to a physical shell. For the same total parameter count, the Dirac--Padé-enriched basis improves on the parameter-matched non-relativistic basis for 111 of the 118 elements, lowering the mean total cost by 39\%. Relative to a controlled fixed five-term refit on the same reference grid and objective, the element-adaptive bases improve the median reciprocal-space deviations by about three to four orders of magnitude and resolve shell structure in $4πr^2ρ(r)$ that the fixed five-term basis cannot. The largest changes occur near the nucleus and in the reciprocal-space tail beyond the legacy 12 inverse angstroms range, which is directly relevant to quantitative high-angle scattering and electron-diffraction measurements.
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Updated all-electron Dirac--Fock densities and an element-adaptive parameterisation of scattering factors and potentials for neutral atoms — 科研速览 Science Skim