Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aewv_v1_0.tar.gz(569 Kbytes)|
|Manuscript Title: CI-MBPT: A package of programs for relativistic atomic calculations based on a method combining configuration interaction and many-body perturbation theory|
|Authors: M. G. Kozlov, S. G. Porsev, M. S. Safronova, I. I. Tupitsyn|
|Program title: CI-MBPT|
|Catalogue identifier: AEWV_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 195(2015)199|
|Programming language: Fortran 90.|
|Computer: Intel Core i5 CPU, 3.2 GHz.|
|Operating system: Linux (CentOS 5, Ubuntu 12.04 LTS, SUSE 13.2).|
|RAM: 8 Gb|
|Keywords: Atomic structure, Energy levels, Matrix elements.|
|PACS: 2.70.-c, 32.10.-f, 31.15.ac.|
Nature of problem:
Prediction of atomic or ionic energy levels and different observables in the framework of relativistic approach.
The package of programs determines energy levels and associated many-electron wave functions for states of atoms and ions in the pure CI or CI+MBPT approximations. Using the wave functions, different atomic properties can be obtained, including g-factors, magnetic-dipole and electric-quadrupole hyperfine structure constants, electric- and magnetic-multipole transition amplitudes, P-odd and P,T-odd amplitudes.
The package is not designed for calculations of high Rydberg and autoionizing states. It becomes inefficient for the number of valence electrons exceeding four or five. It has not been tested for superheavy elements. The maximal number of Hartree-Fock-Dirac (HFD) orbitals when HFD equations are solved is 32.
One-electron orbitals outside the nucleus are defined on radial grid points. Inside the nucleus they are described in a form of the Taylor expansion over r/R, where R is the nuclear radius.
All programs have been compiled, linked, and tested with both "ifort" and freely available "gfortran".
Changes from tens of minutes for atoms with two valence electrons to tens of hours for more complex systems.
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