Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program.
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DOI: 10.1021/acs.jctc.1c00145
Abstract: We report a new multi-GPU capable ab initio Hartree-Fock/density functional theory implementation integrated into the open source QUantum Interaction Computational Kernel (QUICK) program. Details on the load balancing algorithms for electron repulsion integrals and exchange… read more here.
Keywords: computational kernel; gpu; interaction computational; quantum interaction ... See more keywords