English

Ultra-Compact accurate wave functions for He-like and Li-like iso-electronic sequences and variational calculus. I. Ground state

Atomic Physics 2021-08-04 v4 Mathematical Physics math.MP Spectral Theory Quantum Physics

Abstract

Several ultra-compact accurate wave functions in the form of generalized Hylleraas-Kinoshita functions and Guevara-Harris-Turbiner functions, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC), or, equivalently, the Non-Relativistic QED (NRQED), for the ground state energies (4-5 significant digits (s.d.)) of He-like and Li-like iso-electronic sequences in the static approximation with point-like, infinitely heavy nuclei are constructed. It is shown that for both sequences the obtained parameters can be fitted in ZZ by simple smooth functions: in general, these parameters differ from the ones emerging in variational calculations. For the He-like two-electron sequence the approximate expression for the ground state function, which provides absolute accuracy for the energy 103\sim 10^{-3}\,a.u. and the same relative accuracies 102103\sim 10^{-2}-10^{-3} for both the cusp parameters and the six expectation values, is found. For the Li-like three-electron sequence the most accurate ultra-compact function taken as the variational trial function provides absolute accuracy for energy 103\sim 10^{-3}\,a.u., 2-3 s.d. for the electron-nuclear cusp parameter for Z20Z \leq 20 and 3 s.d. for the two expectation values for Z=3Z=3.

Keywords

Cite

@article{arxiv.2007.11745,
  title  = {Ultra-Compact accurate wave functions for He-like and Li-like iso-electronic sequences and variational calculus. I. Ground state},
  author = {A. V. Turbiner and J. C. Lopez Vieyra and J. C. del Valle and D. J. Nader},
  journal= {arXiv preprint arXiv:2007.11745},
  year   = {2021}
}

Comments

post-publication, extended version, 43 pages, 4 figures, 7 tables: perturbation theory view added, Tables dramatically extended, Appendix with interpolated parameters vs Z added, published at IJQC (early view)