Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 238, Issue -, Pages 232-243Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2018.12.014
Keywords
Atomic structure; Configuration interaction; Many-body perturbation theory
Funding
- Australian Government Research Training Program scholarship - Australian Research Council [DE120100399]
- Australian Research Council [DE120100399] Funding Source: Australian Research Council
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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. (C) 2019 Elsevier B.V. All rights reserved.
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