The first-principles quantum perturbation theory, also called density-functional perturbation theory (DFPT), is the state-of-the-art formalism to directly link the experimental response properties of the materials with the quantum modeling of the electrons. Here in this work, we present an implementation of all-electron DFPT for massively parallel Sunway many-core architectures to accelerate DFPT calculation. We have paid special attention to the calculation of the response density matrix, the real-space integration of the response density as well as the response Hamiltonian matrix. We also employ the fast and massively parallel linear scaling scheme together with the load balance algorithm for the DFPT calculations to improve the scalability. Using the above approaches, the accurate first-principles quantum perturbation calculations can be extended over millions of cores.

第一性原理量子微扰理论，也称为密度泛函微扰理论 (DFPT)，是将材料的实验响应特性与电子的量子建模直接联系起来的最先进的形式主义。在这项工作中，我们提出了一种用于大规模并行 Sunway 众核架构的全电子 DFPT 实现，以加速 DFPT 计算。我们特别注意了响应密度矩阵的计算、响应密度的实空间积分以及响应哈密顿矩阵。我们还为 DFPT 计算采用了快速且大规模并行的线性缩放方案以及负载平衡算法，以提高可扩展性。使用上述方法，精确的第一性原理量子微扰计算可以扩展到数百万个内核。