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Accuracy of the Faddeev random phase approximation for light atoms

Barbieri, C, Van Neck, D and Degroote, M (2012) Accuracy of the Faddeev random phase approximation for light atoms Physical Review A (Atomic, Molecular and Optical Physics), 85 (1). ISSN 1050-2947

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Abstract

The accuracy of the Faddeev random phase approximation (FRPA) method is tested by evaluating total and ionization energies in the basis-set limit. A set of light atoms up to Ar is considered. Comparisons are made with the results of coupled-cluster singles and doubles (CCSD), with third-order algebraic diagrammatic construction [ADC(3)], and with the experiment. It is seen that even for two-electron systems, He and Be2+, the inclusion of RPA effects leads to satisfactory results, and therefore it does not overcorrelate the ground state. The FRPA becomes progressively better for larger atomic numbers, where it gives ≈5 mH more correlation energy, and it shifts ionization potentials by 2–10 mH with respect to the similar ADC(3) method. The ionization potentials from FRPA tend to reduce the discrepancies with the experiment.

Item Type: Article
Additional Information: Copyright 2012 American Physical Society.
Divisions: Faculty of Engineering and Physical Sciences > Physics
Depositing User: Symplectic Elements
Date Deposited: 25 Jan 2012 10:05
Last Modified: 23 Sep 2013 19:01
URI: http://epubs.surrey.ac.uk/id/eprint/121081

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