Abstract
We present the ambit software package for general atomic structure calculations. This software 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 and modern high-performance computing techniques employed by this software allow for the calculation of open-shell systems with many valence-electrons (N≥5) to a high degree of accuracy and in a highly computationally efficient manner. Program summaryProgram Title:ambitProgram Files doi:http://dx.doi.org/10.17632/7xfxhr9mg6.1Licensing provisions: GPLv3Programming language: C++11Nature of problem: Calculation of atomic/ionic spectra, including energy levels, electric and magnetic multipole transition matrix elements, and isotope shifts.Solution method: The programme calculates energy levels and wavefunctions using either configuration interaction (CI) only, or CI with many-body perturbation theory (CI+MBPT) in the Brillouin–Wigner MBPT formalism.Restrictions: The programme is not designed to treat highly-excited (Rydberg) states or continuum processes to a high degree of accuracy.Additional comments: Programme github repository
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
