Implementing Hartree-Fock Method on Hybrid Computers
作者单位：Wuhan Institute of Physics and MathematicsChinese Academy of Sciences
会议名称：《第十三届全国量子化学会议》
会议日期：2017年
关 键 词：Hartree-Fock method GPU OpenMP J-Engine
摘 要：Hartree-Fock method is widely used in computational physics and chemistry. The most time-consuming part in HF method is the generation of Fock matrix in which the cost of Electron Repulsion Integrals(ERIs) is quartic scaling of the number of basis. Here we report an ab initio software WESP(Wuhan Electron Structure Package) which accelerate the ERIs calculation by means of utilizing CPU and GPU on hybrid computers. All the s,p-orbital ERIs are calculated on GPU by 1T1P/1T1 B method[1] and J-Engine method[2] to build Fock matrix, and other higher angular momentum ERIs are calculated using multi-core CPU(s)by OpenMP. By computing low angular momentum ERIs on GPU, an obvious time reduction is obtained in HF/6-31 G for several molecules.