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 (16)

• Recent developments in the PySCF program package
• Quasiparticle Self-Consistent GW Theory
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
• Gaussian and plane-wave mixed density fitting for periodic systems
• Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation
• Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
• Quantifying the error of the core-valence separation approximation
• Simulating X-ray absorption spectra with CASSCF linear response methods
• Second-Order Multi-Reference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems
• Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
• Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
• Ab initio Green's function formalism for band structures
• Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids
• Strong charge transfer effects in the Mg2p^{-1} core-level spectrum of MgB_2
• Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains

Cited by in corpus (6)

• Reference Energies for Valence Ionizations and Satellite Transitions
• Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
• Unified Deep Learning Framework for Many-Body Quantum Chemistry via Green's Functions
• Diagrammatic ab initio methods for infinite nuclear matter with modern chiral interactions
• Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory
• Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation