A general program for computing matrix elements in atomic structure with nonorthogonal orbitals

DOI10.1016/0010-4655(96)00079-3MaRDI QIDQ1294660zbMATH OpenOpenAlexFDO

Authors Oleg Zatsarinny

Publication date 30 November 1999

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

Full work available at URL https://doi.org/10.1016/0010-4655(96)00079-3

zbMATH Keywords

atomic structurebound statecomplex atomsLS-couplingmatrix elementsmultipole transitionsnonorthogonalitySlater determinantsstates integralstransition probabilitiesvector-coupling coefficientswave function

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Nuclear physics (81V35) Atomic physics (81V45)

Recommendations

• A general program for computing angular integrals of the Breit-Pauli Hamiltonian with non-orthogonal orbitals
• Calculation of reduced coefficients and matrix elements in jj-coupling
• A Fortran program to calculate the matrix elements of the Coulomb interaction involving hydrogenic wave functions
• The evaluation of transition matrix elements for atomic excitations by a screened Coulomb potential

Cited in

(14)

• Nonrelativistic numerical MCSCF for atoms
• Evaluation of Hamiltonian two-body matrix elements
• A parallel R-matrix program PRMAT for electron-atom and electron-ion scattering calculations
• A general program for computing angular integrals of the Breit-Pauli Hamiltonian with non-orthogonal orbitals
• A detailed derivation of Gaussian orbital-based matrix elements in electron structure calculations
• First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules
• The effective operator for atomic level widths due tol₁^N₁l₂^N₂→l₁^N₁+1l₂^N₂−2εl₃Auger transitions
• A Fortran program to calculate the matrix elements of the Coulomb interaction involving hydrogenic wave functions
• Calculation of reduced coefficients and matrix elements in jj-coupling
• CONUNDrum: a program for orbital-free density functional theory calculations
• Comparison of two different integration methods for the (1+1)-dimensional Schrödinger-Poisson equation
• The evaluation of transition matrix elements for atomic excitations by a screened Coulomb potential
• FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions
• BSR: B-spline atomic R-matrix codes

This page was built for publication: A general program for computing matrix elements in atomic structure with nonorthogonal orbitals

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1294660)