Convergence of the partial wave expansion of the He ground state

Bromley, M.W.J. and Mitroy, J. (2007) Convergence of the partial wave expansion of the He ground state. International Journal of Quantum Chemistry, 107 5: 1150-1161. doi:10.1002/qua.21231

Author Bromley, M.W.J.
Mitroy, J.
Title Convergence of the partial wave expansion of the He ground state
Journal name International Journal of Quantum Chemistry   Check publisher's open access policy
ISSN 0020-7608
Publication date 2007-04-01
Year available 2007
Sub-type Article (original research)
DOI 10.1002/qua.21231
Open Access Status Not Open Access
Volume 107
Issue 5
Start page 1150
End page 1161
Total pages 12
Place of publication United States
Publisher John Wiley & Sons, Inc.
Language eng
Formatted abstract
The configuration interaction (CI) method, using a very large Laguerre orbital basis, is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each ℓ ranging from 0 to 12, resulting in basis sets in excess of 400 orbitals. The convergence of the energy and electron-electron δ-function with respect to J (the maximum angular momenta of the orbitals included in the CI expansion) were investigated in detail. Extrapolations to the limit of infinite angular momentum using expansions of the type ΔXJ = AX[J + 1/2] -p + BX[J + 1/2]-p-1 + ..., gave an energy accurate to 10-7 Hartree and a value of 〈δ〉 accurate to about 0.5%. Improved estimates of 〈E〉 and 〈Δ〉, accurate to 10-8 Hartree and 0.01%, respectively, were obtained when extrapolations to an infinite radial basis were done prior to the determination of the J → ∞ limit. Round-off errors were the main impediment to achieving even higher precision, since determination of the radial and angular limits required the manipulation of very small energy and 〈δ〉 differences.
Keyword Basis set convergence
Configuration interaction
Laguerre-type orbitals
Partial wave expansion
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
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