Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers*

Since 2008, the BigDFT project consortium has developed an ab initio DFT code based on Daubechies wavelets.
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.

Laura E Ratcliff et al 2018 J. Phys.: Condens. Matter 30 095901