Abstract: Density-functional perturbation theory(DFPT) based on quantum mechanics can be used to calculate a variety of physicochemical properties of molecules and materials and is now widely used in the research of new materials.Meanwhile,heteroge-neous many-core processor architectures are becoming the mainstream of supercomputing.Therefore,redesigning and optimizing DFPT programs for heterogeneous many-core processors to improve their computational efficiency is of great importance for the computation of physicochemical properties and their scientific applications.In this work,the computation of first-order response density and first-order response Hamiltonian matrix in DFPT is optimized for many-core processor architecture and verified on the new generation Sunway processors.Optimization techniques include loop tiling,discrete memory access processing and colla-borative reduction.Among them,loop tiling divides tasks so that they can be executed by many cores in parallel;discrete memory access processing converts discrete accesses into more efficient continuous memory accesses;collaborative reduction solves the write conflict problem.Experimental results show that the performance of the optimized program improves by 8.2 to 74.4 times over the pre-optimization program on one core group,and has good strong scalability and weak scalability.

Key words: Density-functional perturbation theory, First-principle calculation, High-performance computing, New generation Sunway heterogeneous many-core processor