A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation
J Qi, Y Zhang, M Yang - The Journal of Chemical Physics, 2023 - pubs.aip.org
The calculation of two-electron repulsion integrals (ERIs) is a crucial aspect of Hartree–Fock
calculations. In computing the ERIs of varying angular momentum, both the central …
calculations. In computing the ERIs of varying angular momentum, both the central …
Single-precision CCSD and CCSD (T) Calculations with Density Fitting Approximations on Graphics Processing Units
W Zhifan, H Bing, L Yanzhao, W Fan - Acta Chimica Sinica, 2022 - sioc-journal.cn
It has been reported by our group that using single-precision data and consumer graphics
processing units (GPUs) can significantly improve computation speed of CCSD (Coupled …
processing units (GPUs) can significantly improve computation speed of CCSD (Coupled …
基于图形处理单元与密度拟合近似的单精度耦合簇CCSD 和CCSD (T) 程序
王治钒， 何冰， 路艳朝， 王繁 - 化学学报, 2022 - sioc-journal.cn
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 …
doubles approximation) 与CCSD (T)(CCSD approaches augmented by a perturbative …