Orthogonal State Reduction Variational Eigensolver for the Excited-State Calculations on Quantum Computers,Journal of Chemical Theory and Computation

当前位置： X-MOL 学术 › J. Chem. Theory Comput. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Orthogonal State Reduction Variational Eigensolver for the Excited-State Calculations on Quantum Computers
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-05-27 , DOI: 10.1021/acs.jctc.2c00159
Qing-Xing Xie ₁ , Sheng Liu ₁ , Yan Zhao ₁

Affiliation

Variational quantum eigensolver (VQE) is a promising method for ground-state calculations on current noisy intermediate-scale quantum computers. However, the research progress of excited-state calculations on quantum computers is relatively slow. In order to extend the framework of VQE for excited-state calculations, we propose a new algorithm, orthogonal state reduction variational eigensolver (OSRVE), to determine the energies of excited states. Theoretical derivations prove that the optimized state in the OSRVE method can ensure the energy minimum and orthogonality constraint simultaneously, and OSRVE is also applicable for the degenerate state. The performance of OSRVE is demonstrated by numerical calculations of the H₄ and H₂O molecules. Compared with other excited-state calculation algorithms, OSRVE has obvious advantages in calculating lower-order excited states. This work extends the VQE algorithm to excited-state calculations, and OSRVE can be implemented on near-term quantum computers.

中文翻译：

用于量子计算机激发态计算的正交状态归约变分特征求解器

变分量子本征求解器 (VQE) 是一种很有前途的方法，用于在当前嘈杂的中尺度量子计算机上进行基态计算。然而，量子计算机激发态计算的研究进展相对缓慢。为了扩展 VQE 用于激发态计算的框架，我们提出了一种新的算法，正交状态减少变分特征求解器 (OSRVE)，以确定激发态的能量。理论推导证明，OSRVE方法中的优化状态可以同时保证能量最小值和正交性约束，并且OSRVE也适用于简并状态。OSRVE 的性能通过 H ₄和 H _{2的数值计算得到证明}O分子。与其他激发态计算算法相比，OSRVE在计算低阶激发态方面优势明显。这项工作将 VQE 算法扩展到激发态计算，并且 OSRVE 可以在近期量子计算机上实现。

更新日期：2022-05-27

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11