Highly accurate numerical solution of Hartree-Fock equation with pseudospectral method for closed-shell atoms

DOI10.1007/s10910-020-01144-zzbMath1448.81472MaRDI QIDQ2201020

M. Cinal

Publication date: 24 September 2020

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

Full work available at URL: https://doi.org/10.1007/s10910-020-01144-z

zbMATH Keywords

pseudospectral method; eigenvalues; eigenfunctions; Hartree-Fock equation; closed-shell atoms

Mathematics Subject Classification ID

34L40: Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.)

34L10: Eigenfunctions, eigenfunction expansions, completeness of eigenfunctions of ordinary differential operators

81V45: Atomic physics

65L15: Numerical solution of eigenvalue problems involving ordinary differential equations

34L15: Eigenvalues, estimation of eigenvalues, upper and lower bounds of ordinary differential operators

Related Items

AIHFLTF: integrals in Laguerre function bases for electronic structure calculations in atoms

Uses Software

• LAPACK
• MKL
• HF86
• Wolfram Functions Site
• splib

Cites Work

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• A B-spline Hartree-Fock program
• Comment on ``Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems [J. Math. Chem. 42 (2007) 177]
• Pseudospectral solution of the Schrödinger equation for the Rosen-Morse and Eckart potentials
• Self-Consistent Field Theory for Open Shells of Electronic Systems
• LAPACK Users' Guide
• Spectral Methods in Chemistry and Physics