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10/16/2018
Optimizing AIREBO: Navigating the Journey from Complex Legacy Code to High Performance
Despite initiatives to improve the quality of scientific codes, there st...
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12/19/2017
Accelerating the computation of FLAPW methods on heterogeneous architectures
Legacy codes in computational science and engineering have been very suc...
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10/02/2017
The Tersoff many-body potential: Sustainable performance through vectorization
Molecular dynamics models materials by simulating each individual partic...
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02/14/2017
LAMMPS' PPPM Long-Range Solver for the Second Generation Xeon Phi
Molecular Dynamics is an important tool for computational biologists, ch...
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10/31/2016
Hybrid CPU-GPU generation of the Hamiltonian and Overlap matrices in FLAPW methods
In this paper we focus on the integration of high-performance numerical ...
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07/11/2016