Polaritonic Unitary Coupled Cluster for Quantum Computations.
Polaritonic Unitary Coupled Cluster for Quantum Computations.
复制标题
用于量子计算的极化酉耦合簇。
DOI：
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发表时间：
2021
影响因子：
5.7
通讯作者：
Johannes Flick
中科院分区：
文献类型：
--
作者：
Fabijan Pavošević;Johannes Flick
在极化子化学领域，强的光与物质相互作用被用来改变光腔内的化学反应。为了理解这些过程，开发可靠的理论模型至关重要。虽然传统方法必须平衡精度和系统尺寸，但量子计算的新发展为在当前可用的量子设备上进行精确计算提供了一条途径。在这里，我们介绍了与变分量子本征解算器算法相结合的量子电动力学酉耦合簇（QED-UCC）方法，以及在量子位基础上制定的量子电动力学运动方程（QED-EOM）方法，该方法可以精确计算适用于量子计算机的强耦合光物质系统的基态和激发态特性。这些方法与精确的参考结果表现出极好的一致性，并且当强电子相关性变得显着时，可以优于传统方法。这项工作为适用于经典计算机和量子计算机的极化子量子化学方法的未来发展奠定了基础。
In the field of polaritonic chemistry, strong light-matter interactions are used to alter chemical reactions inside optical cavities. To understand these processes, the development of reliable theoretical models is essential. While traditional methods have to balance accuracy and system size, new developments in quantum computing offer a path for accurate calculations on currently available quantum devices. Here, we introduce the quantum electrodynamics unitary coupled cluster (QED-UCC) method combined with the Variational Quantum Eigensolver algorithm, as well as the quantum electrodynamics equation-of-motion (QED-EOM) method formulated in the qubit basis that allow accurate calculations of ground-state and excited-state properties of strongly coupled light-matter systems suitable for quantum computers. These methods show excellent agreement with the exact reference results and can outperform their traditional counterparts when strong electronic correlations become significant. This work sets the stage for future developments of polaritonic quantum chemistry methods suitable for both classical and quantum computers.
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