Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers
File(s)
Accepted version
Author(s)
Ratcliff, LE
Degomme, A
Flores-Livas, JA
Goedecker, S
Genovese, L
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 - when not out of reach - if high quality basis sets are used. We present a highly efficient multiple GPU implementation of the exact exchange operator which allows hybrid functional density-functional theory calculations with systematic basis sets without additional approximations for up to a thousand atoms. This method is implemented in a portable real-space-based algorithm, released as an open-source package. With such a framework hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution of the same order of magnitude as traditional semilocal-GGA functionals.
Date Acceptance
2018-01-18
ISSN
0953-8984
Publisher
IOP Publishing
Journal / Book Title
Journal of Physics: Condensed Matter
Is Replaced By
10044/1/56477
Identifier
http://arxiv.org/abs/1712.07973v1
Subjects
cond-mat.mtrl-sci
0204 Condensed Matter Physics
0912 Materials Engineering
1007 Nanotechnology
Fluids & Plasmas