Erratum: Subsystem-Based GW/Bethe-Salpeter Equation (J. Chem. Theory Comput. (2021) 17:4 (2186−2199) DOI: 10.1021/acs.jctc.0c01307)

Tölle J.; Deilmann T.; Rohlfing M.; Neugebauer J.

Zusammenfassung

In the original publication,1 the working equations for the screened Coulomb interaction including environmental contributions (eqs 55 and 56 in ref 1) contain terms which only partially include certain environmental screening contributions in the Dyson series. In the following, we show two different approaches for how to avoid the inclusion of these partially screened contributions. A more detailed derviation of the working equations in auxiliary basis, a detailed analysis of the partially screened terms, and a more thorough analysis of the differences in the numerical results can be found in the Supporting Information (SI, Sec. 1 and Sec. 2). In the subsystem case, the Dyson series for the screened Coulomb interaction in auxiliary basis is given as (details can be found in SI eqs 18 and 19). (Formula Presented).