One-electron energy spectra of isolated atoms via coupled-cluster singles and doubles*

The coupled-cluster theory is a wavefunction theory known as a gold standard in the field of quantum chemistry since electronic correlation effects are included with high accuracy. However, there are few reports of the one-electron energy spectra in the coupled-cluster theory. In this study, we have calculated the single-particle Green’s function within the CCSD [1] for isolated atoms from He to Ne. We have compared the results with those from the full-CI (configuration interaction). Then, we found that the CCSD successfully reproduces quasiparticle and satellite peaks stemming from many-body nature. Moreover, we clarified the physical origin of the satellites peaks.

[1] M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. Symp. 44(S26), 55 (1992). M. Nooijen and J. Snijders, Int. J. Quantum Chem. 48, 15 (1993).