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Reproducibility in density functional theory calculations of solids.

Lejaeghere, Kurt (author)
Bihlmayer, Gustav (author)
Björkman, Torbjörn (author)
show more...
Blaha, Peter (author)
Blügel, Stefan (author)
Blum, Volker (author)
Caliste, Damien (author)
Castelli, Ivano E (author)
Clark, Stewart J (author)
Dal Corso, Andrea (author)
de Gironcoli, Stefano (author)
Deutsch, Thierry (author)
Dewhurst, John Kay (author)
Di Marco, Igor (author)
Uppsala universitet,Materialteori
Draxl, Claudia (author)
Dułak, Marcin (author)
Eriksson, Olle (author)
Uppsala universitet,Materialteori
Flores-Livas, José A (author)
Garrity, Kevin F (author)
Genovese, Luigi (author)
Giannozzi, Paolo (author)
Giantomassi, Matteo (author)
Goedecker, Stefan (author)
Gonze, Xavier (author)
Grånäs, Oscar (author)
Gross, E K U (author)
Gulans, Andris (author)
Gygi, François (author)
Hamann, D R (author)
Hasnip, Phil J (author)
Holzwarth, N A W (author)
Iuşan, Diana (author)
Uppsala universitet,Materialteori
Jochym, Dominik B (author)
Jollet, François (author)
Jones, Daniel (author)
Kresse, Georg (author)
Koepernik, Klaus (author)
Küçükbenli, Emine (author)
Kvashnin, Yaroslav O (author)
Uppsala universitet,Materialteori
Locht, Inka L M (author)
Uppsala universitet,Materialteori
Lubeck, Sven (author)
Marsman, Martijn (author)
Marzari, Nicola (author)
Nitzsche, Ulrike (author)
Nordström, Lars (author)
Uppsala universitet,Materialteori
Ozaki, Taisuke (author)
Paulatto, Lorenzo (author)
Pickard, Chris J (author)
Poelmans, Ward (author)
Probert, Matt I J (author)
Refson, Keith (author)
Richter, Manuel (author)
Rignanese, Gian-Marco (author)
Saha, Santanu (author)
Scheffler, Matthias (author)
Schlipf, Martin (author)
Schwarz, Karlheinz (author)
Sharma, Sangeeta (author)
Tavazza, Francesca (author)
Thunström, Patrik (author)
Tkatchenko, Alexandre (author)
Torrent, Marc (author)
Vanderbilt, David (author)
van Setten, Michiel J (author)
Van Speybroeck, Veronique (author)
Wills, John M (author)
Yates, Jonathan R (author)
Zhang, Guo-Xu (author)
Cottenier, Stefaan (author)
show less...
 (creator_code:org_t)
American Association for the Advancement of Science (AAAS), 2016
2016
English.
In: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 351:6280, s. 1415-1422
  • Journal article (peer-reviewed)
Abstract Subject headings
Close  
  • The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Subject headings

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)
NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

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art (subject category)

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By the author/editor
Lejaeghere, Kurt
Bihlmayer, Gusta ...
Björkman, Torbjö ...
Blaha, Peter
Blügel, Stefan
Blum, Volker
show more...
Caliste, Damien
Castelli, Ivano ...
Clark, Stewart J
Dal Corso, Andre ...
de Gironcoli, St ...
Deutsch, Thierry
Dewhurst, John K ...
Di Marco, Igor
Draxl, Claudia
Dułak, Marcin
Eriksson, Olle
Flores-Livas, Jo ...
Garrity, Kevin F
Genovese, Luigi
Giannozzi, Paolo
Giantomassi, Mat ...
Goedecker, Stefa ...
Gonze, Xavier
Grånäs, Oscar
Gross, E K U
Gulans, Andris
Gygi, François
Hamann, D R
Hasnip, Phil J
Holzwarth, N A W
Iuşan, Diana
Jochym, Dominik ...
Jollet, François
Jones, Daniel
Kresse, Georg
Koepernik, Klaus
Küçükbenli, Emin ...
Kvashnin, Yarosl ...
Locht, Inka L M
Lubeck, Sven
Marsman, Martijn
Marzari, Nicola
Nitzsche, Ulrike
Nordström, Lars
Ozaki, Taisuke
Paulatto, Lorenz ...
Pickard, Chris J
Poelmans, Ward
Probert, Matt I ...
Refson, Keith
Richter, Manuel
Rignanese, Gian- ...
Saha, Santanu
Scheffler, Matth ...
Schlipf, Martin
Schwarz, Karlhei ...
Sharma, Sangeeta
Tavazza, Frances ...
Thunström, Patri ...
Tkatchenko, Alex ...
Torrent, Marc
Vanderbilt, Davi ...
van Setten, Mich ...
Van Speybroeck, ...
Wills, John M
Yates, Jonathan ...
Zhang, Guo-Xu
Cottenier, Stefa ...
show less...
About the subject
NATURAL SCIENCES
NATURAL SCIENCES
and Chemical Science ...
and Materials Chemis ...
NATURAL SCIENCES
NATURAL SCIENCES
and Physical Science ...
and Condensed Matter ...
Articles in the publication
Science
By the university
Uppsala University

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