论文标题

振动光谱法的近期和长期量子算法方法

Near- and long-term quantum algorithmic approaches for vibrational spectroscopy

论文作者

Sawaya, Nicolas P. D., Paesani, Francesco, Tabor, Daniel P.

论文摘要

确定分子的振动结构对于从大气科学到催化,燃料燃烧建模,生化成像和星体化学的几个领域的基本应用至关重要。但是,当存在明显的非谐和模式耦合时,对于仅几个原子的分子来说,这个问题在经典上是棘手的。在这里,我们概述了一组量子算法,用于解决近期和长期量子计算机的分子振动结构问题。以前存在此问题的特征,需要与大多数相关的电子结构量子模拟的方法不同:通常需要许多特征状态,感兴趣的状态通常远离基础状态(需要“放大到某些能量窗口”的方法),并且要对非独立的屈服企业进行过渡的放大。我们解决了这些障碍,并考虑了四个分子振动哈密顿人的问题实例。最后,最重要的是,我们给出了分析和数值结果,这表明在给定的能量精确度上,在电子结构问题实例之前,将在量子计算机上模拟振动问题实例。这些结果表明,量子信息社区中更多的重点应该转向科学和工业上重要的量子振动问题。

Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant anharmonicity and mode coupling are present, the problem is classically intractable for a molecule of just a few atoms. Here, we outline a set of quantum algorithms for solving the molecular vibrational structure problem for both near- and long-term quantum computers. There are previously unaddressed characteristics of this problem which require approaches distinct from most instances of the commonly studied quantum simulation of electronic structure: many eigenstates are often desired, states of interest are often far from the ground state (requiring methods for "zooming in" to some energy window), and transition amplitudes with respect to a non-unitary Hermitian operator must be calculated. We address these hurdles and consider problem instances of four molecular vibrational Hamiltonians. Finally and most importantly, we give analytical and numerical results which suggest that, to a given energy precision, a vibrational problem instance will be simulatable on a quantum computer before an electronic structure problem instance. These results imply that more focus in the quantum information community ought to shift toward scientifically and industrially important quantum vibrational problems.

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