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

J Phys Condens Matter. 2018 Mar 7;30(9):095901. doi: 10.1088/1361-648X/aaa8c9.

Abstract

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.