RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN
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, 1 reduced matrix elements and hyperfine structure constants.
Keywords
Cite
@article{arxiv.1612.08331,
title = {RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN},
author = {B. K. Mani and Siddhartha Chattopadhyay and D. Angom},
journal= {arXiv preprint arXiv:1612.08331},
year = {2017}
}
Comments
Modified the affiliation for one of the authors. The code may be obtained by clicking on the "other formats" in the paper download page. in Computer Physics Comm. (2016)