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Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 4493978
Author(s) Ratcliff, Laura E.; Degomme, A.; Flores-Livas, Jose A.; Goedecker, Stefan; Genovese, Luigi
Author(s) at UniBasel Goedecker, Stefan
Year 2018
Title Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
Journal JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 30
Number 9
Pages / Article-Number 095901
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.
Publisher IOP PUBLISHING LTD
ISSN/ISBN 0953-8984
edoc-URL https://edoc.unibas.ch/68232/
Full Text on edoc No
Digital Object Identifier DOI 10.1088/1361-648X/aaa8c9
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/29345623
ISI-Number 000424777700001
Document type (ISI) Journal Article
 
   

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