标题： 量子计算化学中的优势？ 显示英文标题

标题： Quantum Advantage in Computational Chemistry?

摘要： 数十年来，计算化学一直被认为是量子计算将带来革命性变化的领域之一。 然而，容错量子计算机在化学方面的算法优势可能被其他缺点所抵消，例如错误校正、处理器速度等。 为了评估量子计算何时会对计算化学产生颠覆性影响，我们通过扩展Choi、Moses和Thompson提出的框架，将广泛的经典方法与量子计算方法进行比较。 我们的方法考虑了经典和量子算法以及硬件的特点，包括当前状况及未来的发展。 我们发现，在许多情况下，经典计算化学方法在接下来的几十年内很可能仍优于量子算法。 然而，量子计算机可能在两个重要领域做出重要贡献。 首先，对于包含数十或数百个原子的模拟，像全组态相互作用这样高度精确的方法可能在十年内被量子相位估计算法超越。 其次，在量子相位估计算法最高效的情况下，像耦合簇和莫勒-莱普斯方法这样的较不精确的方法，如果量子计算机的技术进步有利，可能在十五到二十年内被超越。 总体而言，我们发现，在接下来的十年左右，量子计算将在小到中型分子的高精度计算中最具影响力，而经典计算机可能仍将是大型分子计算的典型选择。 显示英文摘要

摘要： For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by other disadvantages, such as error correction, processor speed, etc. To assess when quantum computing will be disruptive to computational chemistry, we compare a wide range of classical methods to quantum computational methods by extending the framework proposed by Choi, Moses, and Thompson. Our approach accounts for the characteristics of classical and quantum algorithms, and hardware, both today and as they improve. We find that in many cases, classical computational chemistry methods will likely remain superior to quantum algorithms for at least the next couple of decades. Nevertheless, quantum computers are likely to make important contributions in two important areas. First, for simulations with tens or hundreds of atoms, highly accurate methods such as Full Configuration Interaction are likely to be surpassed by quantum phase estimation in the coming decade. Secondly, in cases where quantum phase estimation is most efficient less accurate methods like Couple Cluster and Moller-Plesset, could be surpassed in fifteen to twenty years if the technical advancements for quantum computers are favorable. Overall, we find that in the next decade or so, quantum computing will be most impactful for highly accurate computations with small to medium-sized molecules, whereas classical computers will likely remain the typical choice for calculations of larger molecules.