Accurate and affordable simulations of how molecules and materials interact with light remain one of the greatest challenges in computational chemistry. Modeling photochemical reactions requires the quantum mechanical description of electronic structure in the ground and excited electronic states. Despite significant advances in quantum chemistry, most of the available electronic structure methods for the accurate simulations of excited states are computationally very expensive and have limited applications. <br/><br/>In this presentation, I will describe my group's recent developments and applications of new methods in algebraic diagrammatic construction (ADC) theory that provides a computationally efficient approach for simulating a variety of spectroscopic properties of chemical systems (e.g., UV/Vis, photoelectron, or X-ray absorption spectra). <br/><br/>I will describe our work on ADC in three major areas: 1) an efficient implementation of the single-reference ADC methods for charged excitations (ionization or electron attachment) of molecules, 2) a new periodic implementation of ADC that allows to efficiently simulate the spectroscopic properties of two- and three-dimensional materials, and 3) recent developments of multireference ADC theory for simulating the UV/Vis and X-ray photoelectron spectra of strongly-correlated systems. To demonstrate the potential of these developments, I will present the applications of new ADC methods to a variety of chemical systems, such as large closed- and open-shell molecules, semiconductors, and molecules with strong multireference character.

Harnessing the power of perturbation theory for accurate spectroscopic simulations of molecules and materials

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.