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Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
Ratcliff, Laura E; Degomme, A; Flores-Livas, José A; Goedecker, Stefan; Genovese, Luigi, E-mail: laura.ratcliff08@imperial.ac.uk, E-mail: luigi.genovese@cea.fr2018
AbstractAbstract
[en] Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library. (paper)
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Available from http://dx.doi.org/10.1088/1361-648X/aaa8c9; Country of input: International Atomic Energy Agency (IAEA)
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