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We demonstrate in the present study that self-consistent calculations basedon the self-energy functional theory (SFT) are possible for the electronicstructure of realistic systems in the context of quantum chemistry. We describethe procedure of a self-consistent SFT calculation in detail and perform thecalculations for isolated $3 d$ transition metal atoms from V to Cu as apreliminary study. We compare the one-particle Green's functions (GFs) obtainedin this way and those obtained from the coupled-cluster singles and doubles(CCSD) method. Although the SFT calculation starts from the spin-unpolarizedHartree--Fock (HF) state for each of the target systems, the self-consistencyloop correctly leads to degenerate spin-polarized ground states. We examine thespectral functions in detail to find their commonalities and differences amongthe atoms by paying attention to the characteristics of the two approaches. Itis demonstrated via the two approaches that calculations based on the densityfunctional theory (DFT) can fail in predicting the orbital energy spectra forspherically symmetric systems. It is found that the two methods are quitereliable and useful beyond DFT.

Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)