Abstract
GRASP [[1]] is a system for the calculation of relativistic atomic structure and properties. Table 7.1 lists the main modules with a brief description of their functions1. The software implements the finite difference numerical methods of Chapter 6. Having defined a basis of CSFs, T, the user invokes the MCP module to compute the angular momentum coefficients t TT′ (±β), v K TT′ (±βγδ) of (6.10.2). The MCDF code generates Dirac radial spinors, either with the user’s choice of parametrized model potential or by solving the coupled DHF radial equations. It also generates the corresponding interaction integrals I(±β) and R K C (±βγδ) over the radial orbitals, and then assembles the Hamiltonian matrix H in the CSF basis using (6.10.2) and (6.10.3). The atomic state functions (ASF) are the eigenvectors of H, and its eigenvalues represent the atomic energy levels. If the transverse photon interaction, self-energy, and vacuum polarization corrections are to be calculated, then MCBP must be called to compute the coefficients v kτ TT′ (ABCD) of (6.10.3), after which BENA calculates the radial integrals S kτ (ABCD) and QED corrections and assembles the perturbed Hamiltonian H in the ASF basis of the DC Hamiltonian before rediagonalizing. This corrects the total energy of the atom and the CSF mixing coefficients, but leaves the orbitals unperturbed. The outputs can be applied to bound state properties, radiative transition amplitudes, or target wavefunctions for scattering calculations as described in the following chapters
There are several versions of the code in circulation, mostly referenced in [1]. GRASP2, which had a limited circulation, is a precursor of GRASP92 [2]. Downloads are accompanied by documentation files.
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(2007). Computation of atomic structures. In: Grant, I.P. (eds) Relativistic Quantum Theory of Atoms and Molecules. Springer Series on Atomic, Optical, and Plasma Physics, vol 40. Springer, New York, NY. https://doi.org/10.1007/978-0-387-35069-1_7
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