Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2025

Complex Absorbing Potential Green’s Function Methods for Resonances

Résumé

The complex absorbing potential (CAP) formalism has been successfully employed in various wave function-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, despite a few influential contributions, have seen only 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 N2–, CO–, CO2–, C2H2–, C2H4–, and 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 wave function-based methods.

Dates et versions

hal-05467867 , version 1 (20-01-2026)

Identifiants

Citer

Loris Burth, Fábris Kossoski, Pierre-Francois Loos. Complex Absorbing Potential Green’s Function Methods for Resonances. Journal of Chemical Theory and Computation, 2025, 21 (22), pp.11463-11480. ⟨10.1021/acs.jctc.5c01164⟩. ⟨hal-05467867⟩
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