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Polaritonic Unitary Coupled Cluster for Quantum Computations
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2021-09-14 , DOI: 10.1021/acs.jpclett.1c02659
Fabijan Pavošević 1 , Johannes Flick 1
Affiliation  

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.

中文翻译:

用于量子计算的极化幺正耦合簇

在极化化学领域,强光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是必不可少的。虽然传统方法必须平衡精度和系统大小,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,我们介绍结合变分量子特征求解器算法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,可以进行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。这些方法与准确的参考结果非常吻合,并且当强电子相关性变得显着时,其性能优于传统方法。这项工作为适用于经典计算机和量子计算机的极化量子化学方法的未来发展奠定了基础。
更新日期:2021-09-23
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