Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. IV: An improved algorithm for three-electron kinetic energy integrals

DOI10.1007/S10910-016-0608-9zbMATH Open1345.81133OpenAlexW3099895525MaRDI QIDQ298064FDOQ298064

Authors María Belén Ruiz 

Publication date 20 June 2016

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1207.7294

zbMATH Keywords

two-electron integralsHylleraas-configuration interactionkinetic-energy integralsSlater orbitals

Mathematics Subject Classification ID

Numerical integration (65D30) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Other fundamental interactions in quantum theory (81V19)

Abstract: An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical expressions are general for all quantum numbers of the orbitals. From there, the restriction of employing orbitals with quantum numbers $lle2$ of the above algorithm presented in paper I of this series has been removed. With the new algorithm it is possible, in the direct integration method described in this series, to carry out Hy-CI atomic structure calculations including $f$-, $g$-, $ldots$ , $l$ and higher angular-momentum Slater orbitals and to determine $F$, $G$, $ldots$ , $L$ and states of higher order symmetry.

Recommendations

• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I: Three-electron integrals
• Evaluation of Hylleraas-CI atomic integrals. III: Two-electron kinetic energy integrals
• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II: Four-electron integrals
• A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions
• Variational solution of the Dirac-Coulomb equation using explicitly correlated wavefunctions. Matrix elements and radial integrals

Cites Work

• scientific article; zbMATH DE number 3021634 (Why is no real title available?)
• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I: Three-electron integrals
• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II: Four-electron integrals
• Evaluation of Hylleraas-CI atomic integrals. III: Two-electron kinetic energy integrals
• On the overlap integral of associated Legendre polynomials

Cited In (6)

• Analytical formulae for the energy of electron subshells in atoms and their optimization
• Evaluation of Hylleraas-CI atomic integrals. III: Two-electron kinetic energy integrals
• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I: Three-electron integrals
• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II: Four-electron integrals
• Analysis of atomic integrals involving explicit correlation factors for the three-electron case. I: Connection to the hypergeometric function \(_{3}F_{2}\)
• Numerical evaluation of three-center two-electron Coulomb and hybrid integrals over \(B\) functions using the \(HD\) and \(H\overline{D}\) methods and convergence properties

This page was built for publication: Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. IV: An improved algorithm for three-electron kinetic energy integrals

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q298064)