Complex Absorbing Potential Green's Function Methods for Resonances

Abstract

The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization potentials and electron affinities but have seen limited application to resonances. We integrate the CAP formalism within the $GW$ approximation, enabling the description of electronic resonances in a Green's function framework. This approach entails a fully complex treatment of orbitals and quasiparticle energies in a non-Hermitian setting. We validate our CAP-$GW$ implementation by applying it to the prototypical shape resonances of \ce{N2^-}, \ce{CO^-}, \ce{CO_2^-}, \ce{C2H2-}, \ce{C2H4-}, and \ce{CH2O-}. It offers a fast and practical route to approximate both the lifetimes and positions of resonance states, achieving an accuracy comparable to that of state-of-the-art wavefunction-based methods.

18 pages, 7 figures

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