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Published in 2021 at "Journal of chemical theory and computation"
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…
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Keywords:
computational kernel;
gpu;
interaction computational;
quantum interaction ... See more keywords