Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent $GW$ calculations

Abstract

We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input quasiparticle energies. Such an approach allows working with the full dynamical self-energy, without approximating the latter by a symmetrized static form as in the standard $\mathrm{qs}GW$ scheme. Calculations on the $GW$100 molecular test set lead nevertheless to a good agreement, at the 65 meV mean-absolute-error accuracy on the ionization potential, with respect to the conventional $\mathrm{qs}GW$ approach. We show further that constructing the density matrix from the full Green's function as in the fully self-consistent $\mathrm{sc}GW$ scheme, and not from the occupied quasiparticle one-body orbitals, allows obtaining a scheme intermediate between $\mathrm{qs}GW$ and $\mathrm{sc}GW$ approaches, closer to CCSD(T) reference values.