AI 中文总结
研究提出一种用于非谐振动结构计算的方法，可在量子-经典混合模式下部署，结合VSCF与VCI不同模式，通过爱泼斯坦-内斯比特微扰筛选减少配置空间，以量子采样算法为种子进行计算，还推出了配有图形界面的ViBra包。
AI 中文摘要
以量子为中心的工作流程是提高计算化学和材料科学中性质预测准确性的一条有前途的途径。通过将量子采样算法与经典求解器相结合，电子结构计算最近在有噪声的中尺度量子设备上也展示了其潜力。原则上，振动组态相互作用（VCI）方法也适用于与量子采样算法集成。然而，以量子为中心的振动性质预测的计算工作流程的演示仍然缺乏。在此，我们介绍一种可在量子-经典混合模式下部署的进行非谐振动结构计算的方法。该方法从四次力场出发，将振动自洽场（VSCF）与全、选（S-VCI）或对称适配（SA-VCI）模式的VCI相结合。在S-VCI中，爱泼斯坦-内斯比特微扰筛选显著减少了配置空间，同时保持了高预测精度。状态列表输入允许将外部生成的振动配置作为种子空间进行集成。作为概念验证，我们展示了一种量子-经典混合计算工作流程，其中量子采样算法提供种子。我们的振动波函数分析包ViBra配有图形界面，可在该https网址获取。
英文摘要
Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling algorithms with classical solvers, electronic structure calculations have recently demonstrated their potential even on noisy intermediate-scale quantum devices. In principle, the method of Vibrational Configuration Interaction (VCI) is suitable for integration with quantum sampling algorithms as well. However, demonstrations of computational workflows for quantum-centric, vibrational property predictions are still lacking. Here, we introduce a methodology for performing anharmonic vibrational structure calculations that can be deployed in a hybrid, quantum-classical mode. Starting from a quartic force field, the approach combines a Vibrational Self-Consistent Field (VSCF) with VCI in either Full, Selected (S-VCI), or Symmetry-Adapted (SA-VCI) mode. In S-VCI, an Epstein-Nesbet perturbative screening significantly reduces the configuration space while retaining high predictive accuracy. A state-list input enables the integration of externally generated vibrational configurations as a seed space. As a proof-of-concept, we demonstrate a hybrid, quantum-classical computational workflow, in which a quantum sampling algorithm provides the seed. Our vibrational wave function analysis package ViBra, equipped with a graphical interface, is available at https://github.com/raphafe96/ViBra.
Comments48 pages, 6 figures, 6 tables
