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To address the challenge of performance portability, and facilitate theimplementation of electronic structure solvers, we developed the Basic MatrixLibrary (BML) and Parallel, Rapid O(N) and Graph-based Recursive ElectronicStructure Solver (PROGRESS) libraries. BML implements linear algebra operationsnecessary for electronic structure kernels using a unified user interface forvarious matrix formats (dense, sparse) and architectures (CPUs, GPUs). Focusingon Density Functional Theory (DFT) and Tight-Binding (TB) models, PROGRESSimplements several solvers for computing the single-particle density matrix andrelies on BML. In this paper, we describe the general strategies used for theseimplementations on various computer architectures, using OpenMP targetfunctionalities on GPUs, in conjunction with third-party libraries to handleperformance critical numerical kernels. We demonstrate the portability of thisapproach and its performance on benchmark problems.

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels