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.

Accuracy of the Faddeev random phase approximation for light atoms / C. Barbieri, D. Van Neck, M. Degroote. - In: PHYSICAL REVIEW A. - ISSN 1050-2947. - 85:1(2012), pp. 012501.1-012501.8.

Accuracy of the Faddeev random phase approximation for light atoms

C. Barbieri;
2012

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.
state correlation energies; hartree-fock calculations; particle greens-function; quadrupole-moments; ground-state; ionization energies; propagator approach; excited-states; electron; GW
Settore FIS/03 - Fisica della Materia
2012
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/722866
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