Department of Chemistry

Recent years have seen a rapid growth of research interest in developing so-called “quantum technologies.” Many of these proposed new devices aim to exploit quantum entanglement of interacting many-body systems (sets of molecules and extended materials) to enhance technological properties such as electrical efficiency, data security, and computational power. However, accurate theoretical description and chemically detailed understanding of the emergent electronic structure and dynamics in these systems poses a substantial challenge due to the essential nature of entanglement, which hinders experimental design and optimization. We aim to develop new theoretical and numerical techniques that enable us to quantitatively understand entangled quantum properties of real materials in a chemically accurate manner. We primarily focus on non-standard methods for ab initio simulation, including tensor networks and stochastic techniques. Specific problems of interest that require such an approach include optimizing coherence times of molecular and nanomaterial qubits; controlling quantum phase transitions in 2D materials; and modelling the fundamental operations of quantum computers in terms of their atomic or molecular components. Research in the Coley-O'Rourke group is highly interdisciplinary: we work on problems at the interface of theoretical chemistry, condensed matter physics, and quantum information science, and aim to make significant contributions to each of these disciplines.

2023 - Ph.D., Chemistry: California Institute of Technology

2017 - A.B., Physics: Princeton University