Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra

Charged excitations are electronic transitions that involve a changein the total charge of a molecule or material. Understanding the propertiesand reactivity of charged species requires insights from theoreticalcalculations that can accurately describe orbital relaxation and electroncorrelation effects in open-shell electronic states. In this Review,we describe the current state of algebraic diagrammatic construction(ADC) theory for simulating charged excitations and its recent developments.We start with a short overview of ADC formalism for the one-particleGreen's function, including its single- and multireferenceformulations and extension to periodic systems. Next, we focus onthe capabilities of ADC methods and discuss recent findings abouttheir accuracy for calculating a wide range of excited-state properties.We conclude our Review by outlining possible directions for futuredevelopments of this theoretical approach.

Automated summary

In this Review, the authors discuss the current state of algebraic diagrammatic construction (ADC) theory for simulating charged excitations and its recent developments. They provide an overview of ADC formalism for the one-particle Green's function, including its single- and multireference formulations and extension to periodic systems. The capabilities of ADC methods and their accuracy for calculating a wide range of excited-state properties are also discussed.