基于多体核自旋回声的分子几何量子计算
量子物理
2025-10-23 v1
摘要
核磁共振光谱中受量子信息实验启发的实验，可能为确定那些 otherwise 难以学习的分子结构和性质提供一条途径。我们对两种悬浮于各向异性液晶中的有机分子测量 out-of-time-ordered 关联函数（OTOCs）[1-4]，并研究该数据在执行结构学习任务中的实用性。我们利用 OTOC 测量来增强分子动力学模型，并纠正 underlying 势能场中已知的近似。我们通过对二氧甲苯的平均正位-邻位 H-H 距离以及 3',5'-二甲基双联苯的平均二面角进行估计，来展示 OTOCs 在这些模型中的实用性，两者的准确度和精度均与独立的光谱测量结果相似。为了消除上述 OTOC 数据在 classical 解释方面呈指数级成本，我们在 Willow 超导量子处理器上模拟分子 OTOCs，采用 AlphaEvolve 优化[5] 的量子电路和任意角fermionic 模拟门。我们实现了基于算子动力学的 Pauli 路径模型[6] 中所述的 novel zero-noise extrapolation 技术，对所有所用电路的均方根误差达到 。我们的工作突显了如何使用低资源量子计算来解释来自核磁共振系统的多体回声。
引用
@article{arxiv.2510.19550,
title = {Quantum computation of molecular geometry via many-body nuclear spin echoes},
author = {C. Zhang and R. G. Cortiñas and A. H. Karamlou and N. Noll and J. Provazza and J. Bausch and S. Shirobokov and A. White and M. Claassen and S. H. Kang and A. W. Senior and N. Tomašev and J. Gross and K. Lee and T. Schuster and W. J. Huggins and H. Celik and A. Greene and B. Kozlovskii and F. J. H. Heras and A. Bengtsson and A. Grajales Dau and I. Drozdov and B. Ying and W. Livingstone and V. Sivak and N. Yosri and C. Quintana and D. Abanin and A. Abbas and R. Acharya and L. Aghababaie Beni and G. Aigeldinger and R. Alcaraz and S. Alcaraz and T. I. Andersen and M. Ansmann and F. Arute and K. Arya and W. Askew and N. Astrakhantsev and J. Atalaya and B. Ballard and J. C. Bardin and H. Bates and M. Bigdeli Karimi and A. Bilmes and S. Bilodeau and F. Borjans and A. Bourassa and J. Bovaird and D. Bowers and L. Brill and P. Brooks and M. Broughton and D. A. Browne and B. Buchea and B. B. Buckley and T. Burger and B. Burkett and J. Busnaina and N. Bushnell and A. Cabrera and J. Campero and H. -S. Chang and S. Chen and Z. Chen and B. Chiaro and L. -Y. Chih and A. Y. Cleland and B. Cochrane and M. Cockrell and J. Cogan and R. Collins and P. Conner and H. Cook and W. Courtney and A. L. Crook and B. Curtin and S. Das and M. Damyanov and D. M. Debroy and L. De Lorenzo and S. Demura and L. B. De Rose and A. Di Paolo and P. Donohoe and A. Dunsworth and V. Ehimhen and A. Eickbusch and A. M. Elbag and L. Ella and M. Elzouka and D. Enriquez and C. Erickson and V. S. Ferreira and M. Flores and L. Flores Burgos and E. Forati and J. Ford and A. G. Fowler and B. Foxen and M. Fukami and A. W. L. Fung and L. Fuste and S. Ganjam and G. Garcia and C. Garrick and R. Gasca and H. Gehring and R. Geiger and É. Genois and W. Giang and C. Gidney and D. Gilboa and J. E. Goeders and E. C. Gonzales and R. Gosula and S. J. de Graaf and D. Graumann and J. Grebel and J. Guerrero and J. D. Guimarães and T. Ha and S. Habegger and T. Hadick and A. Hadjikhani and M. P. Harrigan and S. D. Harrington and J. Hartshorn and S. Heslin and P. Heu and O. Higgott and R. Hiltermann and J. Hilton and H. -Y. Huang and M. Hucka and C. Hudspeth and A. Huff and E. Jeffrey and S. Jevons and Z. Jiang and X. Jin and C. Joshi and P. Juhas and A. Kabel and H. Kang and K. Kang and R. Kaufman and K. Kechedzhi and T. Khattar and M. Khezri and S. Kim and R. King and O. Kiss and P. V. Klimov and C. M. Knaut and B. Kobrin and F. Kostritsa and J. M. Kreikebaum and R. Kudo and B. Kueffler and A. Kumar and V. D. Kurilovich and V. Kutsko and N. Lacroix and D. Landhuis and T. Lange-Dei and B. W. Langley and P. Laptev and K. -M. Lau and L. Le Guevel and J. Ledford and J. Lee and B. J. Lester and W. Leung and L. Li and W. Y. Li and M. Li and A. T. Lill and M. T. Lloyd and A. Locharla and D. Lundahl and A. Lunt and S. Madhuk and A. Maiti and A. Maloney and S. Mandra and L. S. Martin and O. Martin and E. Mascot and P. Masih Das and D. Maslov and M. Mathews and C. Maxfield and J. R. McClean and M. McEwen and S. Meeks and K. C. Miao and R. Molavi and S. Molina and S. Montazeri and C. Neill and M. Newman and A. Nguyen and M. Nguyen and C. -H. Ni and M. Y. Niu and L. Oas and R. Orosco and K. Ottosson and A. Pagano and S. Peek and D. Peterson and A. Pizzuto and E. Portoles and R. Potter and O. Pritchard and M. Qian and A. Ranadive and M. J. Reagor and R. Resnick and D. M. Rhodes and D. Riley and G. Roberts and R. Rodriguez and E. Ropes and E. Rosenberg and E. Rosenfeld and D. Rosenstock and E. Rossi and D. A. Rower and M. S. Rudolph and R. Salazar and K. Sankaragomathi and M. C. Sarihan and K. J. Satzinger and M. Schaefer and S. Schroeder and H. F. Schurkus and A. Shahingohar and M. J. Shearn and A. Shorter and N. Shutty and V. Shvarts and S. Small and W. C. Smith and D. A. Sobel and R. D. Somma and B. Spells and S. Springer and G. Sterling and J. Suchard and A. Szasz and A. Sztein and M. Taylor and J. P. Thiruraman and D. Thor and D. Timucin and E. Tomita and A. Torres and M. M. Torunbalci and H. Tran and A. Vaishnav and J. Vargas and S. Vdovichev and G. Vidal and C. Vollgraff Heidweiller and M. Voorhees and S. Waltman and J. Waltz and S. X. Wang and B. Ware and J. D. Watson and Y. Wei and T. Weidel and T. White and K. Wong and B. W. K. Woo and C. J. Wood and M. Woodson and C. Xing and Z. J. Yao and P. Yeh and J. Yoo and E. Young and G. Young and A. Zalcman and R. Zhang and Y. Zhang and N. Zhu and N. Zobrist and Z. Zou and G. Bortoli and S. Boixo and J. Chen and Y. Chen and M. Devoret and M. Hansen and C. Jones and J. Kelly and P. Kohli and A. Korotkov and E. Lucero and J. Manyika and Y. Matias and A. Megrant and H. Neven and W. D. Oliver and G. Ramachandran and R. Babbush and V. Smelyanskiy and P. Roushan and D. Kafri and R. Sarpong and D. W. Berry and C. Ramanathan and X. Mi and C. Bengs and A. Ajoy and Z. K. Minev and N. C. Rubin and T. E. O'Brien},
journal= {arXiv preprint arXiv:2510.19550},
year = {2025}
}