Numerical Procedures for Relativistic Atomic Structure Calculations [ ARTICLE ]

Fischer, Charlotte Froese; Senchuk, Andrew

 

Abstract

Variational methods are used extensively in the calculation of transition rates for numerous lines in a spectrum. In the GRASP code, solutions of the multiconfiguration Dirac–Hartree–Fock (MCDHF) equations that optimize the orbitals are represented by numerical values on a grid using finite differences for integration and differentiation. The numerical accuracy and efficiency of existing procedures are evaluated and some modifications proposed with heavy elements in mind

 

 https://sci-hub.se/10.3390/atoms8040085