标题： 化学中高精度方法的集成软硬件执行模型 显示英文标题

标题： Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry

摘要： 先进量子化学方法的有效部署和应用与新兴且高度多样化的计算资源的最佳使用密切相关。 本文研究了Micron内存技术和Azure Quantum Element云计算在密度矩阵重整化群(DMRG)模拟中的协同利用，该模拟基于双单位耦合簇(DUCC)假设的耦合簇(CC)下折叠/有效哈密顿量。 我们分析了DMRG-DUCC工作流的性能，强调了选择合适的硬件以反映与工作流特定组件相关的数值开销。 我们报告了一种混合方法，利用Micron CXL硬件进行内存容量密集的CC下折叠阶段，同时使用AQE云计算进行资源需求较低的DMRG模拟。 此外，我们分析了在Micron原型系统上进行的可扩展ExaChem电子模拟套件的性能。 显示英文摘要

摘要： The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization of Micron memory technologies and Azure Quantum Element cloud computing in Density Matrix Renormalization Group (DMRG) simulations leveraging coupled-cluster (CC) downfolded/effective Hamiltonians based on the double unitary coupled cluster (DUCC) Ansatz. We analyze the performance of the DMRG-DUCC workflow, emphasizing the proper choice of hardware that reflects the numerical overheads associated with specific components of the workflow. We report a hybrid approach that takes advantage of Micron CXL hardware for the memory capacity intensive CC downfolding phase while employing AQE cloud computing for the less resource-intensive DMRG simulations. Furthermore, we analyze the performance of the scalable ExaChem suite of electronic simulations conducted on Micron prototype systems.