ambit: A program for high-precision relativistic atomic structure calculations

 E. V. Kahl, J. C. Berengut

 Abstract 

We present theambitsoftware package for general atomic structure calculations. This soft-ware implements particle-hole configuration interaction with many-body perturbation theory(CI+MBPT) for fully relativistic calculations of atomic energy levels, electric- and magnetic-multipole transition matrix elements, g-factors and isotope shifts. New numerical methods andmodern high-performance computing techniques employed by this software allow for the calcu-lation of open-shell systems with many valence-electrons (N≥5) to a high degree of accuracyand in a highly computationally efficient manner.

 

 PROGRAM SUMMARY

 Program Title:ambitLicensing provisions: GPLv3Programming language: C++11 Program available from: https: // github. com/ drjuls/ AMBiT Nature of problem: Calculation of atomic/ionic spectra, including energy levels, electric and magneticmultipole transition matrix elements, and isotope shifts.Solution method: The program calculates energy levels and wavefunctions using either configurationinteraction (CI) only, or CI with many-body perturbation theory (CI+MBPT) in the Brillouin-WignerMBPT formalism.Restrictions: The program is not designed to treat highly-excited (Rydberg) states or continuum processesto a high degree of accuracy.

 

https://arxiv.org/pdf/1805.11265.pdf