c++ program for high-precision atomic structure calculations of single-valence systems
ampsci
Atomic Many-body Perturbation theory in the Screened Coulomb Interaction
ampsci is a c++ program for high-precision atomic structure calculations of single-valence systems, developed and maintained by Benjamin M. Roberts, University of Queensland, Australia
It solves the correlated Dirac equation using the Hartree-Fock + correlation potential method (based on Dzuba-Flambaum-Sushkov method) to produce a set of atomic wavefunctions and energies. The method is fully relativistic, includes electron correlations, all-orders screening and hole-particle interaction, finite-nuclear size, Breit interaction, radiative QED effects, RPA for matrix elements, and structure radiation/renormalisation. QED is included via the Flambaum-Ginges radiative potential method. Can solve for continuum states with high energy, and calculate ionisation cross sections with large energy/momentum transfer.
Designed to be fast, accurate, and easy to use. The "modules" system (see doc/modules.md) makes it simple to add your own routines to use the atomic wavefunctions to calculate whatever properties you may be interested in.
A full description of the physics methods and approximations, including references, is given in the physics documentation: ampsci.pdf.
Important: this is a pre-release version of the code: not fully tested or documented, and should not be used for publishable calculations (without consultation)
Compilation and usage
Full documentation available online: ampsci.dev/. Divided into sections: