Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
File(s)main.pdf (3.44 MB)
Accepted version
Author(s)
Ratcliff, Laura E
Degomme, A
Flores-Livas, José A
Goedecker, Stefan
Genovese, Luigi
Type
Journal Article
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.
Date Issued
2018-03-07
Date Acceptance
2018-01-18
Citation
Journal of Physics: Condensed Matter, 2018, 30 (9), pp.1-11
ISSN
0953-8984
Publisher
IOP Publishing
Start Page
1
End Page
11
Journal / Book Title
Journal of Physics: Condensed Matter
Volume
30
Issue
9
Copyright Statement
© 2018 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher authenticated version is available online at http://iopscience.iop.org/article/10.1088/1361-648X/aaa8c9/meta
Identifier
http://arxiv.org/abs/1712.07973v1
Subjects
cond-mat.mtrl-sci
cond-mat.mtrl-sci
Publication Status
Published
Article Number
095901
Date Publish Online
2018-02-08