Complex Absorbing Potential Green's Function Methods for Resonances
Fuente:
arXiv
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866914579732234240 |
|---|---|
| author | Burth, Loris Kossoski, Fábris Loos, Pierre-François |
| author_facet | Burth, Loris Kossoski, Fábris Loos, Pierre-François |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_03496 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Complex Absorbing Potential Green's Function Methods for Resonances Burth, Loris Kossoski, Fábris Loos, Pierre-François Chemical Physics Materials Science Strongly Correlated Electrons Nuclear Theory 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. |
| title | Complex Absorbing Potential Green's Function Methods for Resonances |
| topic | Chemical Physics Materials Science Strongly Correlated Electrons Nuclear Theory |
| url | https://arxiv.org/abs/2507.03496 |