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

DOI10.1007/s10910-020-01144-zzbMath1448.81472OpenAlexW3036624753MaRDI 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 methodeigenvalueseigenfunctionsHartree-Fock equationclosed-shell atoms

Mathematics Subject Classification ID

Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.) (34L40) Eigenfunctions, eigenfunction expansions, completeness of eigenfunctions of ordinary differential operators (34L10) Atomic physics (81V45) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15) Eigenvalues, estimation of eigenvalues, upper and lower bounds of ordinary differential operators (34L15)

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

• Unnamed Item
• Unnamed Item
• DBSR\_HF: a B-spline Dirac-Hartree-Fock program
• Pseudospectral methods of solution of the Schrödinger equation
• Pseudospectral methods on a semi-infinite interval with application to the hydrogen atom: A comparison of the mapped Fourier-sine method with Laguerre series and rational Chebyshev expansions
• Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method
• 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