基于本地硬件的片段分子轨道量子化学并行多量子处理单元执行演示
Demonstration of Parallel Multi-QPU Execution for Fragment-Based Quantum Chemistry Using On-Premises Hardware
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- Quantum Brilliance Pty Ltd（量子卓越有限公司）
- Oak Ridge National Laboratory（橡树岭国家实验室）
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中文总结 AI 辅助
本研究在本地三台Quoll量子计算机上演示了并行FMO量子化学计算，通过同步射击并行和异步片段并行模式提升采样吞吐量，同时保持化学精度，验证了并行量子执行的实际效益。
中文摘要 AI 辅助
片段分子轨道（FMO）量子化学为并行量子计算提供了一条自然路径：大型分子计算可被分解为较小的量子子问题，这些子问题原则上可以并发运行。然而，它们在实际量子硬件上的实际效益此前尚不明确。我们在橡树岭领导计算设施现场安装的三台室温金刚石基“Quoll”量子计算机上演示了并行FMO计算。氦团簇（He$_{n}$，$n=2,4,8,10,14$）作为总能量计算的测试平台，使用了量子波函数采样器（QWFS），这是一种选组态相互作用（SCI）方法。我们比较了两种执行模式：同步射击并行执行，其中量子处理器联合采样QWFS电路，并将其SPAM校正计数合并为单一概率分布；以及异步片段并行执行，其中处理器使用设备特定优化电路独立评估FMO片段。两种模式均提高了量子采样吞吐量，且未引入系统性精度损失。三QPU射击并行工作流达到了$93.60\%$的并行效率，而片段并行工作流实现了$75.01\%$的实测效率，在排除与不可中断提交作业相关的非有用空闲时间后，该效率提升至$95.17\%$。在两种情况下，组装后的FMO-QWFS能量与经典理想值相比仍保持化学精度。这些结果提供了一个概念验证演示，表明并行量子执行可以提高原型硬件上量子化学工作流的实际吞吐量，从而激励未来HPC环境的发展，其中包含许多容错量子处理器，作为分子和材料模拟的分布式资源运行。
英文摘要
Fragment molecular orbital (FMO) quantum chemistry offers a natural route to parallel quantum computing: large molecular calculations can be decomposed into smaller quantum subproblems that can, in principle, run concurrently. Their practical benefit on real quantum hardware, however, has remained unclear. We demonstrate parallel FMO calculations on three room-temperature diamond-based 'Quoll' quantum computers installed on-site at the Oak Ridge Leadership Computing Facility. Helium clusters (He$_{n}$, $n=2,4,8,10,14$) served as a testbed for total energy calculations using the Quantum Wave Function Sampler (QWFS), a selected configuration interaction (SCI) approach. We compare two execution modes: synchronous shot-parallel execution, in which quantum processors jointly sample QWFS circuits and combine their SPAM-corrected counts into a single probability distribution; and asynchronous fragment-parallel execution, in which processors independently evaluate FMO fragments using device-specific optimized circuits. Both modes increase quantum sampling throughput without systematic loss of accuracy. The three-QPU shot-parallel workflow reaches a parallel efficiency of $93.60\%$, while the fragment-parallel workflow achieves a measured efficiency of $75.01\%$, increasing to $95.17\%$ when excluding the non-useful idle time associated with non-interruptible submitted jobs. In both cases, the assembled FMO-QWFS energies remain chemically accurate compared to the classical ideal. These results provide a proof-of-concept demonstration that parallel quantum execution can improve the practical throughput of quantum chemistry workflows on prototype hardware, motivating the development of future HPC environments with many fault-tolerant quantum processors operating as a distributed resource for molecular and materials simulation.
