挑战自适应量子均衡器的激发态:子空间展开与状态平均策略

Harper R. Grimsley, Francesco A. Evangelista
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引用次数: 0

摘要

预测强相关分子的电子结构是近期量子计算机的一项有前途的应用。人们对基态波函数给予了极大关注,但对分子的激发态却相对缺乏探索。在这项工作中,我们考虑了 ADAPT-VQE 算法--一种用于获取基态的单参量方法,及其用于一次性计算多态的状态平均广义方法。我们证明,对于矩形和线性 H$_4$ 以及 BeH$_2$,这种我们称之为 MORE-ADAPT-VQE 的方法比基于单参考 ADAPT-VQE 计算的类似方法(q-sc-EOM)能更好地利用小反射流形。特别是,MORE-ADAPT-VQE 能够准确地描述避免的交叉和不同对称性状态之间的交叉。除了更精确的激发态能量外,MORE-ADAPT-VQE 还能在传统 ADAPT-VQE 和 q-sc-EOM 难以解决的情况下恢复精确的过渡偶极矩。这些改进为利用量子计算机解决激发态难题指明了方向。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Challenging Excited States from Adaptive Quantum Eigensolvers: Subspace Expansions vs. State-Averaged Strategies
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules are relatively unexplored. In this work, we consider the ADAPT-VQE algorithm, a single-reference approach for obtaining ground states, and its state-averaged generalization for computing multiple states at once. We demonstrate for both rectangular and linear H$_4$, as well as for BeH$_2$, that this approach, which we call MORE-ADAPT-VQE, can make better use of small excitation manifolds than an analagous method based on a single-reference ADAPT-VQE calculation, q-sc-EOM. In particular, MORE-ADAPT-VQE is able to accurately describe both avoided crossings and crossings between states of different symmetries. In addition to more accurate excited state energies, MORE-ADAPT-VQE can recover accurate transition dipole moments in situations where traditional ADAPT-VQE and q-sc-EOM struggle. These improvements suggest a promising direction toward the use of quantum computers for difficult excited state problems.
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