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Convergence of configuration-interaction single-center calculations of positron-atom interactions

Mitroy, Jim and Bromley, Michael W. J. (2006). Convergence of configuration-interaction single-center calculations of positron-atom interactions. Physical Review A (Atomic, Molecular and Optical Physics),73(5):52712-1-52712-14.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 17 times in Scopus Article | Citations

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IRMA ID 80791673xPUB91
Title Convergence of configuration-interaction single-center calculations of positron-atom interactions
Author Mitroy, Jim
Bromley, Michael W. J.
Journal Name Physical Review A (Atomic, Molecular and Optical Physics)
Publication Date 2006
Volume Number 73
Issue Number 5
ISSN 1094-1622   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-33646856858
Start Page 52712-1
End Page 52712-14
Total Pages 14
Place of Publication College Park, United States
Publisher American Physical Society
Field of Research 0202 - Atomic, Molecular, Nuclear, Particle and Plasma Physics
0204 - Condensed Matter Physics
0205 - Optical Physics
HERDC Category C1 - Journal Article (DEST)
Abstract The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e^+Cu and PsH bound states, and the e^+-H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared, an approach based on a Delta X_J = a/(J + 1/2)^n + b/(J + 1/2)^(n+1) form (with n = 4 for phase shift (or energy) and n = 2 for the annihilation rate) seems to be preferred on considerations of utility and underlying physical justification.
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Additional Notes Copyright by the American Physical Society
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