Green's-function approach to atomic many-body calculations with application to the ground state in alkali-metal atoms

Warston, Håkan; Lindgren, Ingvar; Salomonson, Sten

doi:10.1103/physreva.55.2757

Cited by 3 publications

(1 citation statement)

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“…Holleboom et al 25,26 evaluated the one-body Green's function using a second-order approximation to the self-energy that is constructed by means of the Hartree-Fock Green's function, i.e., the self-energy is not determined selfconsistently. More recently, Warston et al 27 applied an allorder evaluation scheme for the self-energy based on the systematic use of Dyson's integral equation. Their approach is complete up to third order in perturbation theory and large classes of higher-order effects are included in the propagator when solving Dyson's equation.…”

Section: Introductionmentioning

confidence: 99%

Self-consistent solution of Dyson’s equation up to second order for atomic systems

Neck

Peirs

Waroquier

2001

The Journal of Chemical Physics

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Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation A novel method for the solution of the Schrödinger equation in the presence of exchange terms J. Chem. Phys. 118, 9149 (2003); 10.1063/1.1567254 Self-consistent solution of Dyson's equation up to second order for open-shell atomic systemsIn this paper, the single-particle Green's function approach is applied to the atomic many-body problem. We present the self-consistent solution of the Dyson equation up to second order in the self-energy for nonrelativistic spin-compensated atoms. This Dyson second-order scheme requires the solution of the Hartree-Fock integro-differential equations as a preliminary step, which is performed in coordinate space ͑i.e., without an expansion in a basis set͒. To cope with the huge amount of poles generated in the iterative approach to tackle Dyson's equation in second order, the BAGEL ͑BAsis GEnerated by Lanczos͒ algorithm is employed. The self-consistent scheme is tested on the atomic systems He, Be, Ne, Mg, and Ar with spin-saturated ground state 1 S 0 . Predictions of the total binding energy, ionization energy, and single-particle levels are compared with those of other computational schemes ͓density functional theory, Hartree-Fock ͑HF͒, post-HF, and configuration interaction͔ and with experiment. The correlations included in the Dyson second-order algorithm produce a shift of the Hartree-Fock single-particle energies that allow for a close agreement with experiment.

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Section: Introductionmentioning

confidence: 99%