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arXiv · 1612.08331

RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN

B. K. Mani·Siddhartha Chattopadhyay·D. Angom
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Abstract

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, $E$1 reduced matrix elements and hyperfine structure constants.

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B. K. Mani, Siddhartha Chattopadhyay, D. Angom. 2016-12-26. RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN. https://doi.org/10.1016/j.cpc.2016.11.008

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