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Complex Absorbing Potential Green’s Function Methods for Resonances
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DOI：10.1021/acs.jctc.5c01164.png)
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Abstract
En 中文
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.
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W