Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding – when not out of reach – if high quality basis sets are used. We present a highly efficient multiple GPU implementation of the exact exchange operator which allows hybrid functional density-functional theory calculations with systematic basis sets without additional approximations for up to a thousand atoms. This method is implemented in a portable real-spacebased algorithm, released as an open-source package. With such a framework hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution of the same order of magnitude as traditional semilocal-GGA functionals. ar X iv :1 71 2. 07 97 3v 1 [ co nd -m at .m tr lsc i] 2 1 D ec 2 01 7 Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers 2