Decoherence of Molecular Spin Qubits

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With support from the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, Professor Stefan Stoll and his research group at the University of Washington are studying the fundamental behavior of qubits (quantum bits), the essential building blocks needed for ground-breaking quantum information applications such as quantum computing and quantum sensing. A fundamental challenge in the development of qubits is their decoherence, i.e. the fact that they lose information over time. Professor Stoll and his research group are addressing this challenge by developing and validating a computational model that predicts qubit decoherence based on molecular structures. This model will have broad impact by guiding the chemical design of novel quantum materials. Additional broader impacts of the project include advanced training opportunities for students, outreach activities, and the dissemination of online educational resources, including an open-source software for EPR spectroscopy.The scientific goals of the project include modeling and understanding the physical mechanisms that cause decoherence of molecular electron spin qubits. For this purpose, the research team led by Professor Stoll is working to develop and validate a novel computational approach that quantitatively predicts electron spin decoherence in molecular spin qubits from their spatial structure. The first-principles approach combines density functional theory and molecular dynamics with many-body spin quantum dynamics. This innovative approach and its quantitative predictions will be validated by comparison with experimental data from pulse EPR (electron paramagnetic resonance) spectroscopy on a variety of molecular spin centers.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.