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physics.atm-clus原子分子团簇2
2606.11579 2026-06-11 quant-ph cs.DC physics.atm-clus physics.atom-ph physics.chem-ph 新提交

Tensor-Network-Based Distributed Quantum Dynamics on Independent Quantum Computers

基于张量网络的独立量子计算机分布式量子动力学

Anurag Dwivedi, Melissa C. Revelle, Daniel S. Lobser, Brian K. McFarland, Edward C. Tortorici, Christopher G. Yale, Susan M. Clark, Philip Richerme, Srinivasan S. Iyengar

AI总结 提出基于张量网络的分布式量子计算方法,将多维时间演化算子分解为独立低维传播,在异构量子-经典架构上异步执行,并在离子阱量子计算机上实验验证,计算质子化水团簇振动光谱精度达4 cm⁻¹。

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AI中文摘要

我们提出了一种基于张量网络的方法,用于连续变量表示中化学波包动力学的分布式量子计算模拟。核心思想是:多维时间演化算子的张量网络表示自然诱导出一个提升的希尔伯特空间,其中动力学分解为一组独立的低维传播。这种变换将纠缠的量子演化转化为一组并行的计算任务,可以在异构量子与经典计算架构上异步执行。由此产生的形式体系建立了张量网络分解、均匀受控量子电路和异步分布式量子计算之间的直接联系。该方法旨在实现混合量子/经典实现,适用于通用异构量子硬件系统。由张量网络分解产生的异步分布式量子过程的实验实现是在桑迪亚国家实验室的离子阱量子计算机上进行的,其中电路使用原生部分纠缠$XX(\ heta)$门进行编译,与传统的完全纠缠分解相比,预期的两量子比特门保真度降低了30%以上。我们通过量子计算一个小型质子化水团簇的振动光谱来演示该方法,该团簇显示出关键的量子核行为。此类水团簇系统已被发现对实验作用光谱学和理论具有挑战性,而在这里,我们首次提供了与相应经典结果一致(误差在4 cm⁻¹以内)的振动光谱结果,从而展示了量子计算实现光谱精度的潜力。

英文摘要

We present an approach based on tensor networks for distributed quantum computing simulation of chemical wavepacket dynamics in a continuous variable representation. The central idea is that the tensor-network representation of the multidimensional time-evolution operator naturally induces an elevated Hilbert space where the dynamics decomposes into a set of independent lower-dimensional propagations. This transformation converts an entangled quantum evolution into a set of parallel computational tasks that can be executed asynchronously across heterogeneous quantum and classical computing architectures. The resulting formalism establishes a direct connection between tensor-network decompositions, uniformly controlled quantum circuits, and asynchronous distributed quantum computing. The approach is developed with a goal towards hybrid quantum/classical implementation, and is appropriate for a general heterogeneous mixture of quantum hardware systems. The experimental realization of the asynchronously distributed quantum processes that arise from the tensor-network decomposition are carried out on the Sandia National Laboratories' trapped-ion quantum computer, where the circuits are compiled using native partial-entangling $XX(\theta)$ gates, reducing the expected two-qubit gate infidelity by more than 30\% relative to conventional fully entangling decompositions. We demonstrate the methodology by quantum computing the vibrational spectra of a small protonated water cluster that shows critical quantum nuclear behavior. Such water cluster systems have been found to be challenging for experimental action spectroscopy and for theory, and here, for the first time, we provide results for vibrational spectroscopy that are in agreement with the respective classical results to within 4cm$^{-1}$, thus allowing for the potential for spectroscopic accuracy from quantum computations.

2606.11352 2026-06-11 physics.atm-clus quant-ph 新提交

Dissociative recombination and ion-pair formation in $\mathrm{HeH^+}$ isotopologues: A time-dependent wave-packet study including rotational coupling

HeH⁺同位素体中的解离复合与离子对形成:包含转动耦合的含时波包研究

Sifiso Musa Nkambule, Malibongwe Tsabedze, Oscar N. Mabuza, Mbuso K. Matfunjwa

AI总结 利用含时波包方法,在23个耦合电子态下研究HeH⁺同位素体的解离复合和共振离子对形成,发现包含大量共振态和转动耦合显著增强反应截面,并揭示同位素效应。

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Comments
11 pages and 8 figures. arXiv admin note: text overlap with arXiv:2301.03893
AI中文摘要

我们利用含时波包传播方法,对HeH⁺同位素体中的解离复合(DR)和共振离子对(RIP)形成进行了全面的理论研究。核动力学在23个耦合电子态(包括$^2\Sigma$、$^2\Pi$和$^2\Delta$对称性)上处理,采用绝热和严格非绝热表示,并显式包含转动耦合。反应截面在碰撞能量0至50 eV范围内计算。结果表明,包含大量共振态和转动耦合显著提高了DR截面,相对于早期理论研究。在非绝热表示中,$^2\Sigma$态主导复合动力学,而在绝热表示中,$^2\Pi$和$^2\Delta$态在低碰撞能量下贡献显著。对于RIP形成,两种不同的非绝热化方案产生的截面均系统地大于先前模型,突显了离子对产生对电子耦合结构的敏感性。研究了同位素效应,显示截面大小对约化质量有清晰的反比关系。本结果强调了多态耦合和非绝热效应在准确描述原始和天体物理等离子体中电子-分子碰撞过程中的重要性。

英文摘要

We present a comprehensive theoretical investigation of dissociative recombination (DR) and resonant ion-pair (RIP) formation in $\mathrm{HeH^+}$ isotopologues using time-dependent wave-packet propagation methods. Nuclear dynamics are treated on a set of 23 coupled electronic states, including $^2\Sigma$, $^2\Pi$, and $^2\Delta$ symmetries, in both adiabatic and strictly diabatic representations, with rotational couplings explicitly included. Reaction cross sections are computed over collision energies ranging from 0 to 50 eV. The results reveal that inclusion of a large manifold of resonant states and rotational couplings significantly enhances the DR cross section relative to earlier theoretical studies. In the diabatic representation, $^2\Sigma$ states dominate the recombination dynamics, while in the adiabatic representation, $^2\Pi$ and $^2\Delta$ states contribute significantly at low collision energies. For RIP formation, two different diabatization schemes yield systematically larger cross sections than previous models, highlighting the sensitivity of ion-pair production to electronic coupling structure. Isotopic effects are examined, showing a clear inverse dependence of cross section magnitude on reduced mass. The present results underscore the importance of multi-state coupling and nonadiabatic effects in accurately describing electron-molecule collision processes in primordial and astrophysical plasmas.