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IPs (Ry) from the Self-Consistent Solution of the LSSE vs IPs from the One-Shot Solution of the QPE upon the Self- Consistent LSSE a
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We investigate the performance of beyond-GW approaches in many-body perturbation theory by addressing atoms described within the spherical approximation via a dedicated numerical treatment based on B-splines and spherical harmonics. We consider the GW, second Born (2B), and GW + second order screened exchange (GW+SOSEX) self-energies and use them t...
Context in source publication
Context 1
... conclude this section by checking the validity of the LSSE starting points as approximate self-consistent solutions. In Table 2, we report the ionization potentials of all atoms as obtained from self-consistent solutions of the LSSE and from the solution of the QPE (eq 6) on top of the LSSE solutions. As expected on the basis of the LSSE construction (preserving the charge density, and therefore the IP, to first order in converting the KS equations into the Dyson equation), 65−67 it can be seen that 2B@LSSE-MP2 and GW@LSSE-RPA calculations exhibit almost no QP shift in the IPs, the discrepancy between the KS HOMO and the QP HOMO being at most 1 mRy (with the exception of the 2B@LSSE-MP2 calculation for Zn). ...Similar publications
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