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Convergence of the partial wave expansion of the He ground state

Bromley, Michael W. J. and Mitroy, Jim (2007). Convergence of the partial wave expansion of the He ground state. International Journal of Quantum Chemistry,107(5):1150-1161.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 22 times in Scopus Article | Citations

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IRMA ID 80791673xPUB85
Title Convergence of the partial wave expansion of the He ground state
Author Bromley, Michael W. J.
Mitroy, Jim
Journal Name International Journal of Quantum Chemistry
Publication Date 2007
Volume Number 107
Issue Number 5
ISSN 1097-461X   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-33846884522
Start Page 1150
End Page 1161
Total Pages 12
Place of Publication New Jersey, United States of America
Publisher John Wiley & Sons Ltd
Field of Research 0202 - Atomic, Molecular, Nuclear, Particle and Plasma Physics
0306 - Physical Chemistry (incl. Structural)
0307 - Theoretical and Computational Chemistry
HERDC Category C1 - Journal Article (DEST)
Abstract The configuration interaction (Cl) 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 delta-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 Delta X-J = A(X)[J + 1/2](-p) + B-X[J + 1/2](-mu-1) +..., gave an energy accurate to 10(-7) Hartree and a value of accurate to about 0.5%. Improved estimates of < E > and , 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 -> infinity 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 differences.
Keywords helium
configuration interaction
partial wave expansion
Laguerre-type orbitals
basis set convergence
configuration-interaction calculation
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