Accuracy of the Faddeev random phase approximation for light atoms

被引：6

作者：

Barbieri, C. ^{[1
,2
]}

Van Neck, D. ^{[3
]}

Degroote, M. ^{[3
]}

机构：

[1] Univ Surrey, Dept Phys, Fac Engn & Phys Sci, Guildford GU2 7XH, Surrey, England

[2] RIKEN Nishina Ctr, Theoret Nucl Phys Lab, Wako, Saitama 3510198, Japan

[3] Univ Ghent, Ctr Mol Modeling, B-9052 Ghent, Belgium

来源：

PHYSICAL REVIEW A | 2012年 / 85卷 / 01期

基金：

英国科学技术设施理事会;

关键词：

STATE CORRELATION ENERGIES; HARTREE-FOCK CALCULATIONS; PARTICLE GREENS-FUNCTION; QUADRUPOLE-MOMENTS; GROUND-STATE; IONIZATION ENERGIES; PROPAGATOR APPROACH; EXCITED-STATES; ELECTRON; GW;

D O I：

10.1103/PhysRevA.85.012501

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

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 approximate to 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.

引用

页数：8

共 63 条

[1]

[Anonymous], 1967, A Guide to Feynman Diagrams in the Many Body Problem

[2]

[Anonymous], ENCY COMPUTATIONAL C

[3] The GW method [J].