SC20 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K

Authors: Michael Lass, Robert Schade, Thomas D. K├╝hne, and Christian Plessl (Paderborn University)

Abstract: Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT calculations on complex large-scale systems, so-called linear scaling methods instead of conventional cubic scaling methods are required. In this work, we take up the idea of the submatrix method and apply it to the DFT computations in the software package CP2K. For that purpose, we transform the underlying numeric operations on distributed, large, sparse matrices into computations on local, much smaller and nearly dense matrices. This allows us to exploit the full floating-point performance of modern CPUs and to make use of dedicated accelerator hardware, where performance previously has been limited by memory bandwidth. We demonstrate both the functionality and performance of our implementation and show how it can be accelerated with GPUs and FPGAs.

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