Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment

Please post questions related to Q-Chem Webinar 69 (Special 2023 Wormit Award Webinar) in this thread.

Webinar Information:

Quantum-chemical methods based on Algebraic Diagrammatic Construction (ADC) theory have been around for more than 40 years. They are based on perturbation theory and have served as a basis for a number of further developments such as, e.g., the very successful core-valence separation (CVS) approximation for the description of processes involving core electrons, as well as complex absorbing potentials (CAP) for the description of unbound electronic states. ADC methods offer a set of distinctive features not combined in any other wavefunction-based method: size consistency, guaranteeing size-intensive results, Hermiticity, and compactness with respect to the configurational space.

To this day, various ADC schemes have been derived, enabling the theoretical treatment of electronic excitation (EE-ADC), electron detachment (IP-ADC) and attachment (EA-ADC), as well as double detachment (DIP-ADC) and double attachment (DEA-ADC).

This talk focuses on IP- and EA-ADC methods and their implementation in Q-Chem. Adrian will start with a brief recap of the derivation of ADC schemes via the intermediate state representation (ISR) approach. The second part of the talk will cover the computation of one-particle properties, including CAP-EA-ADC, an assessment of the accuracy and precision of different ADC schemes, as well as some showcase applications to medium-sized organic systems.