CAREER: Multiconfigurational Methods for Modeling Quantum Sensors and Open Transport Systems

Rowan University, Glassboro NJ

Investigators

Abstract

Dr. Erik Hoy of Rowan University is supported by an award from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop comprehensive methodologies that facilitate the design of molecular-scale quantum electric and magnetic field sensors. By measuring minute changes in the quantum states of a system, molecular-scale quantum sensors could provide a level of sensitivity and precision far beyond that of current technologies, with the potential to revolutionize sensing technology in areas ranging from medical imaging to GPS navigation. Obtaining that level of sensitivity and precision, however, requires designing molecular-scale quantum sensors with multiple interacting and long-lived quantum states. To achieve this, Dr. Hoy and his research group will develop comprehensive quantum methodologies for describing multi-state quantum dynamics in single-molecule-scale sensors. These methods will generate the insights needed to create realizable molecular quantum sensor designs that are sensitive enough to detect a single charge interacting with a single sensor. To build the national quantum workforce needed to translate these sensor designs into practical devices, Dr. Hoy will create a multi-level educational program to train undergraduate and community college students to become the next generation of quantum scientists. The key impediment to developing practical molecular quantum sensors with single charge sensitivity is maintaining long-lived coherence in an entangled molecular-scale sensor. Resolving this issue requires a thorough understanding of the dynamics of coherent electronic states. To accurately model coherent electronic states and ensure consistent agreement with experimental results, open quantum transport methodologies with a robust description of multireference electron correlation are required. However, current open quantum transport methods are limited either by their descriptions of electron interactions or the use of a linear response formalism which limits the accuracy of quantum simulations for open systems. To address both limitations, Dr. Hoy and his research group will develop time-dependent nonequilibrium Green’s function (NEGF) implementations for open quantum systems incorporating multiconfigurational molecular electronic structure methods based on pair density functional theories. These multiconfigurational NEGF methods will be used to design molecular-scale quantum sensors with both high sensitivity and long-lived electronic coherence. In addition, to enhance the national quantum workforce, Erik Hoy will develop new low-cost computational clusters and corresponding educational materials for teaching high-performance computing skills in chemistry courses and host interactive computational nanoscience workshops and seminars for undergraduates and community college students in South Jersey. 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.