Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay

Abstract

In this paper, we present a novel, highly efficient, and massively parallel implementation of the sparse matrix-matrix multiplication algorithm inspired by the midpoint method that is suitable for matrices with decay. Compared with the state of the art in sparse matrix-matrix multiplications, the new algorithm heavily exploits data locality, yielding better performance and scalability, approaching a perfect linear scaling up to a process box size equal to a characteristic length that is intrinsic to the matrices. Moreover, the method is able to scale linearly with system size reaching constant time with proportional resources, also regarding memory consumption. We demonstrate how the proposed method can be effectively used for the construction of the density matrix in electronic structure theory, such as Hartree-Fock, density functional theory, and semiempirical Hamiltonians. We present the details of the implementation together with a performance analysis up to 185 193 processes, employing a Hamiltonian matrix generated from a semiempirical NDDO scheme.