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@ARTICLE{Lejaeghere:807084,
author = {Lejaeghere, K. and Bihlmayer, G. and Bjorkman, T. and
Blaha, P. and Blugel, S. and Blum, V. and Caliste, D. and
Castelli, I. E. and Clark, S. J. and Dal Corso, A. and de
Gironcoli, S. and Deutsch, T. and Dewhurst, J. K. and Di
Marco, I. and Draxl, C. and Du ak, M. and Eriksson, O. and
Flores-Livas, J. A. and Garrity, K. F. and Genovese, L. and
Giannozzi, P. and Giantomassi, M. and Goedecker, S. and
Gonze, X. and Granas, O. and Gross, E. K. U. and Gulans, A.
and Gygi, F. and Hamann, D. R. and Hasnip, P. J. and
Holzwarth, N. A. W. and Iu an, D. and Jochym, D. B. and
Jollet, F. and Jones, D. and Kresse, G. and Koepernik, K.
and Kucukbenli, E. and Kvashnin, Y. O. and Locht, I. L. M.
and Lubeck, S. and Marsman, M. and Marzari, N. and Nitzsche,
U. and Nordstrom, L. and Ozaki, T. and Paulatto, L. and
Pickard, C. J. and Poelmans, W. and Probert, M. I. J. and
Refson, K. and Richter, M. and Rignanese, G.-M. and Saha, S.
and Scheffler, M. and Schlipf, M. and Schwarz, K. and
Sharma, S. and Tavazza, F. and Thunstrom, P. and Tkatchenko,
A. and Torrent, M. and Vanderbilt, D. and van Setten, M. J.
and Van Speybroeck, V. and Wills, J. M. and Yates, J. R. and
Zhang, G.-X. and Cottenier, S.},
title = {{R}eproducibility in density functional theory calculations
of solids},
journal = {Science},
volume = {351},
issn = {1095-9203},
address = {Washington, DC [u.a.]},
publisher = {American Association for the Advancement of Science64196},
reportid = {FZJ-2016-02113},
pages = {6280},
year = {2016},
abstract = {INTRODUCTIONThe reproducibility of results is one of the
underlying principles of science. An observation can only be
accepted by the scientific community when it can be
confirmed by independent studies. However, reproducibility
does not come easily. Recent works have painfully exposed
cases where previous conclusions were not upheld. The
scrutiny of the scientific community has also turned to
research involving computer programs, finding that
reproducibility depends more strongly on implementation than
commonly thought. These problems are especially relevant for
property predictions of crystals and molecules, which hinge
on precise computer implementations of the governing
equation of quantum physics.RATIONALEThis work focuses on
density functional theory (DFT), a particularly popular
quantum method for both academic and industrial
applications. More than 15,000 DFT papers are published each
year, and DFT is now increasingly used in an automated
fashion to build large databases or apply multiscale
techniques with limited human supervision. Therefore, the
reproducibility of DFT results underlies the scientific
credibility of a substantial fraction of current work in the
natural and engineering sciences. A plethora of DFT computer
codes are available, many of them differing considerably in
their details of implementation, and each yielding a certain
“precision” relative to other codes. How is one to
decide for more than a few simple cases which code predicts
the correct result, and which does not? We devised a
procedure to assess the precision of DFT methods and used
this to demonstrate reproducibility among many of the most
widely used DFT codes. The essential part of this assessment
is a pairwise comparison of a wide range of methods with
respect to their predictions of the equations of state of
the elemental crystals. This effort required the combined
expertise of a large group of code developers and expert
users.RESULTSWe calculated equation-of-state data for four
classes of DFT implementations, totaling 40 methods. Most
codes agree very well, with pairwise differences that are
comparable to those between different high-precision
experiments. Even in the case of pseudization approaches,
which largely depend on the atomic potentials used, a
similar precision can be obtained as when using the full
potential. The remaining deviations are due to subtle
effects, such as specific numerical implementations or the
treatment of relativistic terms.CONCLUSIONOur work
demonstrates that the precision of DFT implementations can
be determined, even in the absence of one absolute reference
code. Although this was not the case 5 to 10 years ago, most
of the commonly used codes and methods are now found to
predict essentially identical results. The established
precision of DFT codes not only ensures the reproducibility
of DFT predictions but also puts several past and future
developments on a firmer footing. Any newly developed
methodology can now be tested against the benchmark to
verify whether it reaches the same level of precision. New
DFT applications can be shown to have used a sufficiently
precise method. Moreover, high-precision DFT calculations
are essential for developing improvements to DFT
methodology, such as new density functionals, which may
further increase the predictive power of the simulations.},
cin = {IAS-1 / PGI-1 / JARA-HPC / JARA-FIT},
ddc = {500},
cid = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
$I:(DE-82)080012_20140620$ / $I:(DE-82)080009_20140620$},
pnm = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
Controlling Configuration-Based Phenomena (POF3-143)},
pid = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000372756200038},
pubmed = {pmid:27013736},
doi = {10.1126/science.aad3000},
url = {https://juser.fz-juelich.de/record/807084},
}
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