Efficient implementation of effective core potential integrals and gradients on graphical processing units

摘要: Effective core potential integral and gradient evaluations are accelerated via implementation on graphical processing units (GPUs). Two simple formulas proposed to estimate the upper bounds of integrals, these used for screening. A sorting strategy is designed balance workload between GPU threads properly. Significant improvements in performance reduced scaling with system size observed when combining screening methods, calculations highly efficient systems containing up 10 000 basis functions. The preserves precision calculation; ground state Hartree-Fock energy achieves good accuracy CdSe ZnTe nanocrystals, well conserved ab initio molecular dynamics simulations.