Accuracy of the Faddeev random phase approximation for light atoms
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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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Official URL: http://dx.doi.org/10.1103/PhysRevA.85.012501
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 |
| ID Code: | 121081 |
| Deposited By: | Symplectic Elements |
| Deposited On: | 25 Jan 2012 10:05 |
| Last Modified: | 02 Mar 2013 14:45 |
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