Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals

DOI10.1016/j.jcp.2012.04.022zbMath1253.81054arXiv1203.6256OpenAlexW1969970971WikidataQ59793030 ScholiaQ59793030MaRDI QIDQ450197

Christian B. Mendl

Publication date: 13 September 2012

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1203.6256

zbMATH Keywords

Schrödinger equationdiatomic moleculesLaguerre expansionsCoulomb integralsmolecular orbitalsprolate spheroidal coordinates

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Orthogonal polynomials and functions of hypergeometric type (Jacobi, Laguerre, Hermite, Askey scheme, etc.) (33C45) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Uses Software

• FermiFab

Cites Work

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• Exchange energy for two-active-electron diatomic systems within the surface integral method
• The \texttt{FermiFab} toolbox for fermionic many-particle quantum systems
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• Critique of the Heitler-London Method of Calculating Spin Couplings at Large Distances
• Theory and computation of spheroidal wavefunctions
• Eigenvalues and Eigenfunctions of the Spheroidal Wave Equation
• Integrals of Products of Laguerre Polynomials
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system