Polyatomic SCF calculations with numerical orbitals. II: Methods to reduce integration and truncation error

DOI10.1016/0021-9991(88)90143-XzbMATH Open0658.65143OpenAlexW1966900518MaRDI QIDQ1111356FDOQ1111356

Authors S. H. Smith

Publication date 1988

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

Full work available at URL https://doi.org/10.1016/0021-9991(88)90143-x

zbMATH Keywords

truncation errorCoulomb singularitymomentum space Hartree- Fock equationsnumerical orbitalspolyatomic SCF calculations

Mathematics Subject Classification ID

Integro-partial differential equations (45K05) Numerical methods for integral equations (65R20) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

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Cites work

• Efficient Computation of the Complex Error Function

Cited in

(2)

• Numerical accuracy on \(Fm(z)\) for molecular integral calculations
• Toward fully numerical evaluation of momentum space Hartree-Fock wave functions. Numerical experiments on the He atom

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