RAISE/TAQS: Quantum simulation of materials and molecules using quantum computation

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The objective of this award is to explore how transformative advances in the simulation of quantum dynamics can be realized on quantum computers that will be available in the next five years. Such near-term quantum computers containing 49 to 100 qubits, though modest in size, can represent and carry out operations on quantum states that are intractable on classical computers. However, it is not yet clear which physically relevant problems are infeasible on classical computers yet solvable with near-term quantum computers. The goal of this project is to delineate the boundary between efficient classical and quantum algorithms for quantum dynamics, for which there is a strong theoretical basis to believe that quantum computers can outperform classical computers for certain kinds of physical simulations and observables. The outcome of this project will be a significant advance in computational tools needed to describe quantum dynamics in physically relevant problems in chemistry, physics, and materials science, and will particularly address how quantum computers may serve as a transformational new tool to study these fundamental processes.The project will advance state-of-the-art tensor network classical algorithms as well as with quantum algorithms that can be implemented on near-term quantum computers with limited gate depth and noisy qubits. The award addresses several long-standing scientific questions. First, the researchers will investigate whether accurate simplifications exist for classical algorithms if only simple observables are desired and how the presence of noise affects these classical approximations. Second, the team will work on determining the size of a physically relevant boundary problem between quantum and classical simulation methods using the best available classical algorithms and high performance implementations. Third, the researchers will identify robust quantum algorithms for noisy real-time and imaginary-time quantum dynamics on near-term architectures. Finally, the project will apply these results to assess what are the best near-term chemical and materials systems in which to study quantum dynamics.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.