Algorithms
2018 – present
Atomic multiconfiguration calculations based on configuration state function generators
In configuration interaction (CI) calculations the atomic wave functions are given as expansions over configuration state functions (CSFs) built on relativistic one-electron orbitals. The expansion coefficients of the configuration state functions are obtained by constructing and diagonalizing the Hamiltonian matrix. 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 computational methodology based on configuration state function generators, recently implemented in the General Relativistic Atomic Structure package, is applied to a number of atomic systems and correlation models with increasing sets of one-electron orbitals. We demonstrate a reduction of the CPU time with factors between 10 and 14 for the largest CI calculations. The inclusion of the Breit interaction into the calculations is time consuming. 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. 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. In total we demonstrate reductions of the CPU time with factors up to 68 for CI calculations based on configuration state function generators, restrictions on the Breit integrals and with a priori condensed expansions compared to ordinary CI calculations without restrictions on the Breit integrals and with full expansions. Further perspectives of the new methodology based on configuration state function generators are given.
The General Relativistic Atomic Structure package, is based on multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction (RCI) methods for energy structure calculations. Atomic state function used in the program is built from the set of configuration state functions (CSFs). The valence-valence, core-valence and core-core correlations are explicitly included through expansions over CSFs in RCI. We present a combination of RCI and the stationary second-order Rayleigh-Schrödinger many-body perturbation theory in irreducible tensorial form to account for electron core-valence correlations when an atom or ion has any number of valence electrons. This newly developed method, which offers two ways of use, allows a significant reduction of the CSF space for complex atoms and ions. We also demonstrate how the method and program works for energy structure calculation of Cl III element.