报告题目：Stochastic Tensor Contraction Theory: A New Framework for Quantum Chemistry 随机张量收缩理论：量子化学的新框架

报 告 人：孙嘉策，加州理工学院

报告时间：2026年3月3日 12：30

报告地点：腾讯会议 886-276-8732

内容摘要：Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce a general stochastic tensor contraction algorithm to perform such operations with significant and provable performance improvement, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For fixed total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.（许多从头算量子化学的计算方法都基于高阶张量收缩，其计算成本决定了可研究体系的大小。我们提出了一种通用的随机张量收缩算法，能够显著且可证明地提升此类运算的性能，并将其应用于量子化学的黄金标准方法CCSD(T)。对于比化学精度更为严格的固定总能量误差，我们将计算规模降低到与平均场理论相当的水平，同时开始接近平均场理论的绝对成本，从而挑战了现有的成本-精度关系。与最先进的局域关联近似方法的基准测试对比进一步表明，我们在总计算时间和误差方面均实现了数量级的提升，并且显著降低了对体系维度和电子离域的敏感性。我们得出结论，随机张量收缩是一种强大的计算原语，可以加速各种量子化学计算。）

报告人简介：Jiace Sun is currently a postdoctoral researcher at the California Institute of Technology (Caltech) in Garnet Chan’s group. He has obtained Ph.D. under the supervision of Tom Miller and Austin Minnich at Caltech in 2025. He holds a bachelor's degree in physics from the University of Science and Technology of China (USTC), where he was part of the gifted young program, and joined Caltech in 2019. His primary research interests lie in the vast and vibrant field of quantum sciences, including quantum chemistry, quantum many-body physics, and quantum computing.（孙嘉策目前是加州理工学院Garnet Chan教授课题组的博士后研究员。他于2025年在Tom Miller和Austin Minnich教授指导下获得加州理工学院的博士学位。他本科毕业于中国科学技术大学少年班，并于2019年加入加州理工学院。他的主要研究方向是广阔而充满活力的量子科学领域，包括量子化学、量子多体物理和量子计算。）