Micheline Soley

EDUCATION

• PhD, Harvard 2020
• Yale Quantum Institute Postdoctoral Fellow

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RESEARCH DESCRIPTION

Quantum Computing Algorithms and Exact Quantum Dynamics. A key problem in theoretical chemistry today is the “curse of dimensionality,” which refers to the fact that the cost of simulating chemical systems with traditional quantum mechanics methods grows exponentially with the dimensionality of the chemical system. This problem precludes exact simulation of chemical systems with more than approximately six atoms. Given the importance of quantum effects to many chemical systems, including proton and electron rearrangements in molecular switches and biological systems, we are interested in applying modern techniques from fields ranging from quantum information science to aerospace engineering to create exact quantum molecular dynamics methods that address these issues. Main areas of focus include solutions based on novel quantum computing algorithms, tensor network (matrix product states) methods, and semiclassical techniques. As part of this work, we are interested in developing new quantum computing algorithms capable of demonstrating quantum advantage, the ability to simulate chemical systems not otherwise investigable with classical computers, and demonstrating the surprising efficacy of semiclassical approaches to molecular systems in the deep quantum regime. Applications of this research include topics in molecular origins of vision and targeted drug delivery methods.

Ultracold Chemistry and Quantum Control. For decades, quantum control (coherent control and quantum optimal control) has held promise for new methods to manipulate the outcome of chemical reactions and modify molecular motions. We are interested in the various aspects of quantum control. This includes development of novel quantum control schemes to direct product formation in chemical reactions and creation of quantum optimal control-based optimization schemes for use on classical and quantum computers. We are also interested in the analysis controlled ultracold chemical reactions, which provide insight on mechanisms of elementary chemical reactions and have practical implications in quantum computing and high-precision spectroscopy.

Novel Spectroscopic Tools. The Soley Research Group also works in theoretical simulation of UV/X-ray pump-probe spectroscopy, since it provides an opportunity to film a “molecular movie” — the ability “see” a chemical reaction as it happens. Theoretical simulations provide new tools for analysis of systems from molecular electronics to amino acids. We are interested in continuing to develop and employ exact quantum mechanical tensor-train approaches to simulate the results of UV/X-ray pump-probe spectra for mechanistic investigation of basic chemical processes such as isomerization and proton coupled transfer events. Our interest stems both for the insight it offers into the mechanisms of chemical reactions and its applications in chemistry.