CAREER: Efficient and Reliable Electronic Structure Theories for Spectroscopic Properties of Strongly Correlated Systems

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Dr. Alexander Sokolov of the Ohio State University is supported by an award from the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry to develop theoretical methods that efficiently and accurately simulate spectroscopic properties of strongly correlated systems, such as conjugated organic molecules, transition metal compounds, and active sites of biological enzymes. Reliable simulations of how strongly correlated systems interact with light are crucial for understanding light-harvesting in photosynthesis, advancing technologies for solar energy conversion, and developing new photoactive materials with desired properties. However, available theoretical methods are unsatisfactory for simulating spectroscopic properties of strongly correlated systems due to limitations in their computational efficiency or accuracy. Dr. Sokolov and his group will fill this gap by developing a new framework of theoretical methods that combine efficient and accurate description of strongly correlated systems in many electronic states and provide access to a wide range of spectroscopic properties. All methods being developed by the Sokolov group will be implemented in a freely available and open-source computer program. The Sokolov group also develops hands-on, free, and publicly available computational lecture materials for use in undergraduate physical chemistry courses. Under this award, Dr. Sokolov will participate in local outreach activities to support middle school education in STEM (Science, Technology, Engineering and Mathematics) and increase public awareness of scientific research.With funding from the CTMC program, Dr. Sokolov and his team aim to develop robust, widely applicable, and computationally affordable multi-reference methods for simulations of spectroscopic properties of strongly correlated systems based on a framework of multireference algebraic diagrammatic construction theory. These new and systematically improvable methods have the potential to enable simulations of many (10’s or even 100’s) electronic transitions in a single computation, to allow for straightforward and efficient calculations of transition properties, and to be used to describe a variety of spectroscopic processes (e.g., optical or core excitations, two-photon absorption, etc.). More specifically, Dr. Sokolov and his group will work to develop new multi-reference methods for simulations of UV/Vis, near-edge X-ray absorption, and X-ray photoelectron spectra, as well as their efficient implementation for application to systems with a large number of strongly correlated orbitals and electrons. The Sokolov group research is integrated with an educational plan that aims (a) to strengthen undergraduate teaching of physical and computational quantum chemistry by developing hands-on computational lecture materials and designing a new computational chemistry course that incorporates training in scientific programming, and (b) to support middle school STEM education and public awareness of scientific research by participating in local outreach activities.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.