EAGER: Analog Quantum Simulation of Dissipative Quantum Dynamics in Condensed-Phase Chemical Systems

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Jianshu Cao from the Massachusetts Institute of Technology is supported by a QLC EAGER award from the Chemical Theory, Models and Computational Methods Program to investigate the quantum mechanical details of chemical reactions in liquids or solids using a technique called "analogue quantum simulation." Understanding reactions in condensed phases is a grand challenge of theoretical and computational chemistry. However, as the number of atoms in the system increases the exact description quickly becomes too large for even the fastest digital computers. To circumvent this problem Feynman proposed an alternative approach using a highly controllable quantum device to simulate another quantum mechanical system. Analogue quantum simulation has caught on in the rapid development of quantum technologies and it is now possible to use these devices to study chemical systems of moderate size., Jianshu Cao is developing approaches to use analogue quantum simulations to study reactions where the interaction with their surroundings affects how the systems change with time. Reactions of this type arise in natural and artificial photosynthetic systems and are critically important for efforts to develop improved solar-energy devices. At the same time, Jianshu Cao devotes significant efforts to training students and postdoctoral associates in his group, applying the analogue quantum simulation platform to design artificial molecular devices, and encouraging the community to adopt novel quantum technologies to address challenging problems of current interest in chemistry.The ever-advancing quantum computing technology has inspired this research project and provides a new direction for both conceptual and methodological developments. Specifically, the research plan that Jianshu Cao and his group will follow composed of two components: (I) To perform analogue simulations of chemical dynamics, technical developments are required to accommodate dynamical features unique to chemical systems, including anharmonic potential surfaces, non-adiabatic couplings, and equilibrium/non-equilibrium quantum baths. Jianshu Cao is pursuing new configurations of analogue devices by tuning the analogue simulator to the relevant operating regime that corresponds to chemical systems of interest. (II) With the analogue quantum platform, Jianshu Cao and his group are studying three outstanding unsolved problems in physical chemistry: intra-molecular vibrational redistribution in solutions; nano-scale heat transfer in non-linear systems; and dissipative vibronic dynamics in photoisomerization. Building on the prior work, they are formulating theoretical solutions to develop an intuitive understanding of the underlying physics, to guide the design of analogue computing devices, and to predict the possible outcome of the analogue simulation.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.