CAP-MR-ADC · Spectroscopic Profiling of Electronic Resonances in Strongly Correlated Systems via MR-ADC

Electronic resonances are ubiquitous in electron-molecule scattering, appearing as metastable continuum states that underpin key physical and chemical processes like autoionization, Auger decay, and Interatomic Coulombic Decay (ICD). Unlike bound states, these resonances exist within the continuum and eventually decay, posing a significant challenge for traditional Hermitian quantum mechanics, which cannot directly map resonances to discrete states. To address this, non-Hermitian quantum mechanics offers a framework that allows the quasi-bound nature of resonances to be analyzed through bound-state methods. While one-electron decay processes are relatively well described by single reference methods, two-electron decay mechanisms, including Auger decay and ICD, are significantly more complex due to their dependence on multielectronic configurations, requiring advanced treatment of electron correlation. As a result, multi-reference methodss offer a more robust framework for capturing these decay processes. This project aims to develop an innovative, computationally efficient method based on multireference theory to study electronic resonances in strongly correlated systems. To achieve this, I will integrate the recently developed multireference algebraic diagrammatic construction (MR-ADC) theory with non-Hermitian quantum mechanics. Collaboration with experts across molecular resonances, spectroscopy, quantum dynamics, and quantum chemistry will ensure cross-disciplinary knowledge transfer, advancing our understanding of electronic resonances and their broader applications.