标题： 任何类型的光谱都可以在量子计算机上高效模拟 显示英文标题

标题： Any type of spectroscopy can be efficiently simulated on a quantum computer

摘要： 光谱学是研究分子结构最重要的方法。 然而，在经典计算机上预测分子光谱计算成本很高，最准确的方法随着分子大小的增加而呈指数增长。 量子计算机已被证明可以使用时间依赖性模拟光诱导波包等方法高效地模拟简单的光学光谱类型——其成本与分子大小呈多项式关系。 在这里，我们展示了可以使用时域方法在量子计算机上高效地模拟任何类型的光谱，包括任何阶数的光谱、任何频率范围的光谱，以及涉及电和磁跃迁的光谱。 我们的方法通过基于相应的双侧费曼图计算任何光谱相关函数，双侧费曼图是光谱相互作用的标准描述。 该方法可用于使用数字和模拟量子计算机模拟闭合和开放分子系统的光谱。 显示英文摘要

摘要： Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows exponentially with molecule size. Quantum computers have been shown to simulate simple types of optical spectroscopy efficiently -- with a cost polynomial in molecule size -- using methods such as time-dependent simulations of photoinduced wavepackets. Here, we show that any type of spectroscopy can be efficiently simulated on a quantum computer using a time-domain approach, including spectroscopies of any order, any frequency range, and involving both electric and magnetic transitions. Our method works by computing any spectroscopic correlation function based on the corresponding double-sided Feynman diagram, the canonical description of spectroscopic interactions. The approach can be used to simulate spectroscopy of both closed and open molecular systems using both digital and analog quantum computers.