化学学报

Single-precision CCSD and CCSD(T) Calculations with Density Fitting Approximations on Graphics Processing Units

Zhifan Wang, Bing He, Yanzhao Lu, Fan Wang

Published Jan 1, 2022• 5 citations

Abstract

b ( a 成都师范学院化学与生命科学学院/功能分子结构优化与应用四川省高校重点实验室成都 611130) ( b 四川大学原子与分子物理研究所成都 610064) 摘要作者此前工作表明, 在耦合簇 CCSD (Coupled-Cluster approaches within the singles and doubles approximation)与 CCSD(T) (CCSD approaches augmented by a perturbative treatment of triple excitations)计算中结合单精度数与消费型图形处理单元(GPU), 可以显著提高计算速度.然而由于 CCSD(T)计算对内存的巨大需求以及消费型 GPU 的内存限制, 在利用消费型 GPU 进行加速时, 不考虑利用空间对称性的情况下, 此前开发的 CCSD(T)程序仅能用于计算 300～400 个基函数的体系.利用密度拟合(Density-Fitting, DF)处理双电子积分可以显著降低 CCSD(T)计算过程中的内存需求, 本工作发展了基于密度拟合近似并结合单精度数进行运算的 DF-CCSD(T)程序, 该程序可用于包含 700 个基函数的无对称性体系的单点能计算, 以及包含 1700 个基函数的有对称性体系.

DOI: 10.6023/a22070313

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