An atomic Dirac-Fock-Roothaan program

DOI10.1016/S0010-4655(01)00198-9MaRDI QIDQ5950515zbMATH OpenWikidataFDO

Authors Osamu Matsuoka, Yoshihiro Watanabe

Publication date 18 December 2001

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

Full work available at URL https://doi.org/10.1016/S0010-4655(01)00198-9

zbMATH Keywords

two-electron integralspoint chargedisk fileGaussian proton-charge distributionGaussian-type basis functionsgeneralized average energy of configurationsuniformly charged sphere

Mathematics Subject Classification ID

Nuclear physics (81V35) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)

Recommendations

• Two-program package to calculate the ground and excited state wave functions in the Hartree-Fock-Dirac approximation
• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
• DIRHB -- a relativistic self-consistent mean-field framework for atomic nuclei
• jj-coupling-based atomic self-consistent-field calculations with relativistic effective core potentials and two-component spinors

Cites work

• scientific article; zbMATH DE number 3154708 (Why is no real title available?)
• CODATA recommended values of the fundamental physical constants: 1998

Cited in

(9)

• An atomic program for energy levels of equivalent electrons: Lanthanides and actinides
• Some corrections to GRASP92
• Revised and extended utilities for the ratip package
• Two-program package to calculate the ground and excited state wave functions in the Hartree-Fock-Dirac approximation
• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• A finite difference Hartree-Fock program for atoms and diatomic molecules
• \texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations
• Nonrelativistic numerical MCSCF for atoms
• A programm to determine the radiation spectra due to a single atomic-subshell ionisation by a particle or due to deexcitation or decay of radionuclides

Describes a project that uses

Uses Software

• GRASP92

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