Charles Darwin University

CDU eSpace
Institutional Repository

 
CDU Staff and Student only
 

Convergence of an s-wave calculation of the He ground state

Mitroy, Jim, Bromley, Michael W. J. and Ratnavelu, K. (2007). Convergence of an s-wave calculation of the He ground state. International Journal of Quantum Chemistry,107(4):907-920.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 5 times in Scopus Article | Citations

Google Scholar Search Google Scholar
Attached Files (Some files may be inaccessible until you login with your CDU eSpace credentials)
Name Description MIMEType Size Downloads
Download this reading Mitroy_2782.pdf Submitted version application/pdf 487.67KB 59
Reading the attached file works best in Firefox, Chrome and IE 9 or later.

IRMA ID 80791673xPUB64
Title Convergence of an s-wave calculation of the He ground state
Author Mitroy, Jim
Bromley, Michael W. J.
Ratnavelu, K.
Journal Name International Journal of Quantum Chemistry
Publication Date 2007
Volume Number 107
Issue Number 4
ISSN 1097-461X   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-33846703615
Start Page 907
End Page 920
Total Pages 14
Place of Publication 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 (CI) method using a large Laguerre basis restricted to l = 0 orbitals is applied to the calculation of the He ground state. The maximum number of orbitals included was 60. The numerical evidence suggests that the energy converges as Delta E-N approximate to A/N-7/2 + B/N-8/2 + center dot center dot center dot, where N is the number of Laguerre basis functions. The electron- electron delta-function expectation converges as Delta delta(N) approximate to A/N-5/2 + B/N-6/2 + center dot center dot center dot, and the variational limit for the l = 0 basis is estimated as 0.1557637174(2) a(0)(3). It was seen that extrapolation of the energy to the variational limit is dependent on the basis dimension at which the exponent in the Laguerre basis was optimized. In effect, it may be best to choose a nonoptimal exponent if one wishes to extrapolate to the variational limit. An investigation of the natural orbital asymptotics revealed the energy converged as Delta E-N approximate to A/N-6 + B/N-7 + center dot center dot center dot, while the electron-electron delta-function expectation converged as Delta delta(N)-A/N-4 + B/N-5 +center dot center dot center dot. The asymptotics of expectation values other than the energy showed fluctuations that depended on whether N was even or odd.
Keywords helium
ground state
configuration interaction
Laguerre-type orbitals
basis set convergence
DOI http://dx.doi.org/10.1002/qua.21217   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
Additional Notes Preprint pages 1-12


© copyright

Every reasonable effort has been made to ensure that permission has been obtained for items included in CDU eSpace. If you believe that your rights have been infringed by this repository, please contact digitisation@cdu.edu.au.

 
Versions
Version Filter Type
Access Statistics: 68 Abstract Views, 60 File Downloads  -  Detailed Statistics
Created: Fri, 12 Sep 2008, 08:35:25 CST by Administrator