Second-order Rayleigh-Schrödinger Perturbation Theory for the {\sc Grasp}2018 Package: Core-valence Correlations

Abstract

The General Relativistic Atomic Structure package [{\sc Grasp}2018, C. Froese Fischer, G. Gaigalas, P. Jönsson, J. Bieroń, Comput. Phys. Commun. (2019), DOI: 10.1016/j.cpc.2018.10.032], 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.

References in corpus (5)

• Core-valence correlations for atoms with open shells
• Atomic data for Zn II - Improving Spectral Diagnostics of Chemical Evolution in High-redshift Galaxies
• Theoretical energy level spectra and transition data for 4p${}^6$4d, 4p${}^6$4f and 4p${}^5$4d${}^2$ configurations of W${}^{37+}$ ion
• Theoretical energy level spectra and transition data for 4p${}^6$4d${}^2$, 4p${}^6$4d4f and 4p${}^5$4d${}^3$ configurations of W${}^{36+}$ ion
• Significance of M2 and E3 transitions for $4p^{5}4d^{N+1}$ and $4p^{6}4d^{N-1}4f$ configuration metastable level lifetimes

Cited by in corpus (5)

• Graspg -- An extension to Grasp2018 based on Configuration State Function Generators
• Second-Order Rayleigh-Schrödinger Perturbation Theory for the GRASP2018 Package: Core Correlations
• Second-Order Rayleigh-Schrödinger Perturbation Theory for the GRASP2018 Package: Core-Core Correlations
• Second-Order Rayleigh-Schrödinger Perturbation Theory for the Grasp2018 Package: Valence-Valence Correlations
• Second-Order Rayleigh-Schrödinger Perturbation Theory for the GRASP2018 Package: Three-Particle Feynman Diagram Contribution to Valence-Valence Correlations