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DTSTAMP:20210402T160103Z
LOCATION:Track 2
DTSTART;TZID=America/New_York:20201119T103000
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UID:submissions.supercomputing.org_SC20_sess151_pap438@linklings.com
SUMMARY:A Submatrix-Based Method for Approximate Matrix Function Evaluatio
n in the Quantum Chemistry Code CP2K
DESCRIPTION:Paper\n\nA Submatrix-Based Method for Approximate Matrix Funct
ion Evaluation in the Quantum Chemistry Code CP2K\n\nLass, Schade, Kühne,
Plessl\n\nElectronic structure calculations based on density-functional th
eory (DFT) represent a significant part of today's HPC workloads and pose
high demands on high-performance computing resources. To perform these qua
ntum-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 ap
ply it to the DFT computations in the software package CP2K. For that purp
ose, 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 o
f modern CPUs and to make use of dedicated accelerator hardware, where per
formance previously has been limited by memory bandwidth. We demonstrate b
oth the functionality and performance of our implementation and show how i
t can be accelerated with GPUs and FPGAs.\n\nTag: Applications, Scalable C
omputing\n\nRegistration Category: Tech Program Reg Pass
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