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

Abstract

Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical calculations that can accurately describe orbital relaxation and electron correlation effects in open-shell electronic states. In this perspective, we review 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-particle Green's function, including its single- and multireference formulations and extension to periodic systems. Next, we focus on the capabilities of ADC methods and discuss recent findings about their accuracy for calculating a wide range of excited-state properties. We conclude our perspective by outlining possible directions for future developments of this theoretical approach.

References in corpus (5)

• Gaussian and plane-wave mixed density fitting for periodic systems
• Quantifying the error of the core-valence separation approximation
• Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
• Ab initio Green's function formalism for band structures
• Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains