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

该奖项的目的是探索如何在未来五年内推出的量子计算机上实现量子动力学模拟方面的变革性进展。这种包含49到100个量子比特的近期量子计算机，尽管体积不大，但可以表示和执行在经典计算机上难以处理的量子态。然而，目前还不清楚哪些物理上相关的问题在经典计算机上是不可行的，但可以用近期的量子计算机来解决。这个项目的目标是勾勒出量子动力学中有效的经典算法和量子算法之间的界限，为此，有强有力的理论基础相信量子计算机在某些类型的物理模拟和观测方面可以优于经典计算机。该项目的成果将是在描述化学、物理和材料科学中物理相关问题中的量子动力学所需的计算工具方面的重大进展，特别是将解决量子计算机如何作为研究这些基本过程的变革性新工具。该项目将推进最先进的张量网络经典算法以及可以在门深度有限和有噪声量子比特的近期量子计算机上实现的量子算法。该奖项解决了几个长期存在的科学问题。首先，研究人员将调查，如果只需要简单的观测数据，经典算法是否存在精确的简化，以及噪声的存在如何影响这些经典近似。其次，该团队将使用最好的经典算法和高性能实现来确定量子和经典模拟方法之间的物理相关边界问题的大小。第三，研究人员将为近期架构上的噪声实时量子动力学和虚时量子动力学确定健壮的量子算法。最后，该项目将应用这些结果来评估哪些是研究量子动力学的最好的近期化学和材料系统。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.