GRASP92: a package for large-scale relativistic atomic structure calculations

DOI10.1016/j.cpc.2006.07.021zbMath1196.81074MaRDI QIDQ709945

F. A. Parpia, Charlotte Froese Fischer, Ian P. Grant

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2006.07.021

zbMATH Keywords

structure; atomic physics; atomic energy levels; \(jj\)-coupling for atomic electrons; \texttt{GRASP92}; atomic oscillator strengths; breit interaction in atoms; configuration interaction methods for atoms; correlation in atoms; Dirac Hamiltonian in atomic theory; mass polarization in atoms; multiconfiguration methods for atoms; nuclear mass effects in atoms; nuclear volume effects in atoms; radiative decay rates of atoms; relativistic corrections in atoms; transverse photon interaction in atoms

Mathematics Subject Classification ID

81-08: Computational methods for problems pertaining to quantum theory

Related Items

Ian P. Grant, FRS -- a biographical note, GRASP92, A distributed-memory implementation of the MCHF atomic structure package

Uses Software

• LAPACK
• BLAS
• HF86
• Algorithm 679

Cites Work

• Some corrections to GRASP92
• Improved algorithms for the lowest few eigenvalues and associated eigenvectors of large matrices
• Algorithm 679: A set of level 3 basic linear algebra subprograms: model implementation and test programs
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