复杂吸收势格林函数方法用于共振研究
Complex Absorbing Potential Green's Function Methods for Resonances
AI总结：
本文提出了一种结合复杂吸收势（CAP）与GW近似的方法，用于在格林函数框架内描述电子共振态，通过计算N2^-、CO^-、CO2^-等典型形状共振态验证了该方法的准确性，实现了对共振态寿命和位置的高效近似。
摘要：
复杂吸收势（CAP）方法已被成功应用于各种基于波函数的方法以研究电子共振态。相比之下，基于格林函数的方法广泛用于计算电离势和电子亲和能，但在共振研究中应用有限。我们将在GW近似中整合CAP方法，从而在格林函数框架内描述电子共振。该方法在非厄密itian设定下对轨道和准粒子能量进行完全复数处理。我们通过将其应用于N2^-、CO^-、CO2^-、C2H2-、C2H4-和CH2O-等典型形状共振态来验证CAP-GW实现的正确性。该方法提供了一种快速且实用的途径来近似共振态的寿命和位置，其准确性与最先进的基于波函数的方法相当。
英文摘要：
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.
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