RCCPAC: A parallel relativistic coupled-cluster program for closed-shell atoms and ions in FORTRAN
B. K. Mani
S. Chattopadhyay
D. Angom
10.17632/34rwtn27nb.1
https://mendeley.figshare.com/articles/dataset/RCCPAC_A_parallel_relativistic_coupled-cluster_program_for_closed-shell_atoms_and_ions_in_FORTRAN/8951639
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing interface, which is suitable for distributed memory computers. The coupled-cluster equations are defined in terms of the reduced matrix elements, and solved iteratively using Jacobi method. The ground and excited states coupled-cluster wave functions obtained from the code could be used to compute different properties of closed-shell and one-valence atom or ion. As an example we compute the ground state correlation energy, attachment energies, E1 reduced matrix elements and hyperfine structure constants.
2019-07-18 13:23:19
Natural Sciences