Calculation of atomic integrals between relativistic functions by means of algebraic methods

Article

Calculation of atomic integrals between relativistic functions by means of algebraic methods

Uhlířová, T.; Zamastil, J.; Benda, J.

Comput. Phys. Commun., 15 (2022)

Abstract

We propose the use of Sturmian basis set for relativistic atomic structure calculations. We describe a numerically stable algebraic calculation of one-and two-particle radial integrals. The method is illustrated on the basis set independent calculation of energies, electric dipole moments, hyperfine integrals and parity non-conserving (PNC) amplitude for Cs in Dirac-Hartree-Fock approximation with frozen core orbitals. The previously reported results for electric dipole moments and PNC amplitude are found to be strongly basis dependent.

Institute authors

Benda, Jakub

Supported by

GACR 20-21179S — Studium nehermitovských degenerací (tzv. zvláštních bodů) v atomové fyzice prostřednictvím XUV laserových impulzů
GAUK 339921 — Výpočet narušení parity v atomové spektroskopii

BibTeX

@article{UTF886,
  author        = {Uhlířová, T. and Zamastil, J. and Benda, J.},
  title         = {{Calculation of atomic integrals between relativistic functions by means of algebraic methods}},
  journal       = {Comput. Phys. Commun.},
  pages         = {15},
  year          = {2022},
  month         = {8},
}