Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. (8th February 2018)

• Record Type: Journal Article
• Authors: Ratcliff, Laura E; Degomme, A; Flores-Livas, José A; Goedecker, Stefan; Genovese, Luigi
• Is Part Of: Journal of physics. Volume 30:Number 9(2018)
• Publication Date: 2018-02-08
• Subjects: density functional theory -- hybrid functionals -- graphic processing units; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aaa8c9
• Languages: English
• ISSNs: 0953-8984

Abstract

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.