Accurate simulation of excited electronic states and strong electron correlation are among the greatest challenges in electronic structure theory. Recent progress in multi-reference methods enables computations of the electronic states of molecules with many strongly correlated electrons. Despite significant advances, current multi-reference theories are unsatisfactory for simulating spectroscopic properties of strongly correlated systems: they either are computationally expensive, insufficiently accurate, suffer from numerical instabilities, or can only describe a single electronic state at a time. Moreover, most of the multi-reference approaches do not provide efficient access to excited-state properties (e.g., transition intensities or spectral densities).<br/><br/>In this talk, I will describe a new theoretical approach for spectroscopic properties of strongly correlated systems called multi-reference algebraic diagrammatic construction theory (MR-ADC). The MR-ADC framework offers a hierarchy of methods that combine accurate and efficient description of electron correlation effects in many electronic states and enable direct computation of a wide range of spectroscopic information. I will begin with a motivation for developing MR-ADC, briefly overview its theoretical foundations, and present results featuring new developments of MR-ADC that are ongoing in our group.

Multi-reference algebraic diagrammatic construction theory

2019 Spring National Meeting

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