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arXiv · 2303.02856

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

Samragni Banerjee·Alexander Yu. Sokolov
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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.

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Samragni Banerjee, Alexander Yu. Sokolov. 2023-03-06. Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra. https://doi.org/10.1021/acs.jctc.3c00251

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