The grasp2k relativistic atomic structure package

DOI10.1016/J.CPC.2007.06.002MaRDI QIDQ710162zbMATH OpenOpenAlexFDO

Authors D. Kharzeev

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.2007.06.002

zbMATH Keywords

\texttt{grasp2K}atomic structure calculationsbreit interactionconfiguration interactioncorrelationDirac theoryenergy levelshyperfine structureisotope shift parametermulticonfiguration Dirac-Hartree-Focknuclear volume effectsQEDrelativistic effects in atomsspecific mass shifttransition probabilitiestransverse photon interactions

Mathematics Subject Classification ID

Packaged methods for numerical algorithms (65Y15) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)

Recommendations

• New version: GRASP2K relativistic atomic structure package
• Some corrections to GRASP92
• Crystal field module for the general relativistic atomic structure package
• RELCI: A program for relativistic configuration interaction calculations
• The MCHF atomic-structure package

Cites work

• A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix
• A distributed-memory implementation of the MCHF atomic structure package
• Calculation of reduced coefficients and matrix elements in jj-coupling
• GFACTOR2001: A program for relativistic atomic g-factor calculations
• scientific article; zbMATH DE number 53686 (Why is no real title available?)
• scientific article; zbMATH DE number 1043685 (Why is no real title available?)
• Maple procedures for the coupling of angular momenta. III. Standard quantities for evaluating many-particle matrix elements
• Program to calculate pure angular momentum coefficients in jj-coupling
• The NX message passing interface

Cited in

(21)

• grasp2k
• A distributed-memory implementation of the MCHF atomic structure package
• The MCHF atomic-structure package
• GFACTOR2001: A program for relativistic atomic g-factor calculations
• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
• Relativistic radial electron density functions and natural orbitals from GRASP2018
• New version: GRASP2K relativistic atomic structure package
• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• A new approach to relativistic multi-configuration quantum mechanics in titanium
• PROPHET4R: Four-component relativistic atomic and molecular program suite
• Pstgf: Time-independent R-matrix atomic electron-impact code
• Crystal field module for the general relativistic atomic structure package
• Multiconfiguration electron density function for the \texttt{ATSP}2K-package
• Spectral scheme for atomic structure calculations in density functional theory
• RELCI: A program for relativistic configuration interaction calculations
• Some corrections to GRASP92
• GRASP92: a package for large-scale relativistic atomic structure calculations
• Revised and extended utilities for the ratip package
• \texttt{JJGEN}: A flexible program for generating lists of \(jj\)-coupled configuration state functions
• HFSZEEMAN -- a program for computing weak and intermediate field fine and hyperfine structure Zeeman splittings from MCDHF wave functions
• FARM\_2DRMP: A version of FARM for use with 2DRMP

Describes a project that uses

Uses Software

• DVDSON
• LAPACK
• GRASP92

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