面向大规模并行GPU加速计算架构的相对论耦合簇理论的实现
Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
AI总结：
本文重新实现了相对论耦合簇理论核心算法，通过ExaTENSOR后端支持多节点并行与GPU加速，开发了用于重元素分子计算的ExaCorr模块，并展示了精确2分量方法的准确性与性能。
摘要：
本文报告了针对现代异构高性能计算基础设施，重新实现相对论耦合簇理论的核心算法。该代码设计用于在多个计算节点上高效并行执行，并支持可选的GPU协处理，通过新的ExaTENSOR后端实现。由此产生的ExaCorr模块主要用于含一个或多个重元素分子的计算，因为从一开始就包含了电子结构的相对论效应。在当前工作中，我们聚焦于精确2分量方法，并展示了该软件的准确性与性能。该模块可作为独立程序使用，需以一组分子轨道系数作为起点，但也与DIRAC程序接口，可利用DIRAC生成这些系数。因此，我们还简要讨论了DIRAC程序中相对论自洽场算法并行计算方面的改进。
英文摘要：
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on electronic structure are included from the outset. In the current work, we thereby focus on exact 2-component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as starting point, but is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.
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