关键词: 统一计算架构（CUDA）, 格点积分, 第一性原理, 局域轨道法

Abstract: First principle calculation package plays an important role in the development of density functional theory. Local orbital method is more suitable than plane wave method when calculating big system. Parallelism of the package becomes more and more important as the increasing of system scale and the development of HPC (high performance computing). The combination of MPI (message passing interface) and CUDA (compute unified device architecture) is a new way to accelerate the package. Accelerating the MESIA (massive electronic simulation based on systematically improvable atomic bases) package based on LCAO (linear combination of atomic orbitals) method with MPI+OpenMP+CUDA provides 15-fold speedup per GPU and good scalability. The test results also prove that computing with GPU can keep the accuracy of results.

Key words: compute unified device architecture (CUDA), grid integrals, first principle, local orbitals