Relativistic coupled-cluster-theory study for low-energy electron scattering with argon

Calculation of electron scattering lengths on Ar, Kr, Xe, Rn and Og atoms

“…All data are given in atomic units. A calculated from phase shifts and extrapolating results for k → 0 (method A) B B calculated from extrapolation of the linear part of the wave function at zero energy (method B) * no polarization a Kurokawa et al [3] b Haddad and O'Malley [7] c Ferch et al [8] d Weyhreter et al [30] e Buckman and Mitroy [31] f Petrovic et al [32] g Buckman and Lohmann [33] h Milloy et al [34] i Cheng et al [9] j Saha [10] k McEachran and Stauffer [35] l Mimnagh et al [36] m Bell et al [37] n Fedus [27] o Buckman and Lohmann [38] p Hunter et al [39] q England and Elford [40] r Brennan and Ness [41] s McEachran and Stauffer [42] t Zatsarinny et al [28] u Cheng et al [43] w Meshkov et al [44] Table 2. Values of the fitting parameters and the reciprocals of the fine structure constant obtained from them.…”

“…A significant number of experimental and theoretical studies have focused on noble gas atoms, especially argon (e.g. [3,[7][8][9][10] and other references under table 1). The closed shell structure of these atoms makes them ideal for numerical calculations, and they are often used to test computational methods and compare the results with experimental data.…”

Pushing the Limits of the Periodic Table -- A Review on Atomic Relativistic Electronic Structure Theory and Calculations for the Superheavy Elements

“…Because of the steep computational scaling, single-reference coupled-cluster theory is usually restricted to CCSD(T) (the golden standard of quantum chemistry), where the single and double contributions to the coupled-cluster amplitudes are determined variationally, and the triples are obtained by perturbation theory. Most coupled-cluster calculations are using GTOs as the underlying basis set, but the coupled-cluster scheme can easily be adapted to numerical procedures such as FEM using B-splines [453,456,457].…”