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

DOI10.1016/0021-9991(88)90143-XMaRDI QIDQ1111356zbMATH OpenOpenAlexFDO

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

Coulomb singularitymomentum space Hartree- Fock equationsnumerical orbitalspolyatomic SCF calculationstruncation error

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)

Review text

We discuss an improved technique for handling the Coulomb singularity in the momentum space Hartree-Fock equations. This method improves the quality of numerical orbitals by significantly reducing the integration error. We also examine a number of ways of reducing truncation error in these calculations.

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Cites work

• Efficient Computation of the Complex Error Function

Cited in

(2)

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

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