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Kleinen kaiser natron abc1/10/2023 We also demonstrate that the introduction of configuration state function generators allows for efficient a priori condensation techniques, with reductions of the expansions sizes with factors between 1.5 and 2.5 and the CPU time with factors between 2.5 and 4.5, again with negligible changes to the excitation energies. By applying restrictions on the Breit integrals we show that it is possible to further reduce the CPU times with factors between 2 and 3, with negligible changes to the computed excitation energies. The inclusion of the Breit interaction into the calculations is time consuming. We demonstrate a reduction of the CPU time with factors between 10 and 14 for the largest CI calculations. (2019) ), is applied to a number of atomic systems and correlation models with increasing sets of one-electron orbitals. The computational methodology based on configuration state function generators, recently implemented in the General Relativistic Atomic Structure package (GRASP2018, Froese Fischer et al. Here we show how a regrouping of the configuration state functions and the introduction of configuration state function generators (CSFGs) allow for a substantial reduction of the computational load in relativistic CI calculations. The expansion coefficients of the configuration state functions are obtained by constructing and diagonalizing the Hamiltonian matrix. Reducing the computational load – atomic multiconfiguration calculations based on configuration state function generators.Ībstract: In configuration interaction (CI) calculations the atomic wave functions are given as expansions over configuration state functions (CSFs) built on relativistic one-electron orbitals. QuickSearch: Number of matching entries: 0.
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