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Reproducibility in ...
Reproducibility in density functional theory calculations of solids.
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Lejaeghere, Kurt (author)
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Bihlmayer, Gustav (author)
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Björkman, Torbjörn (author)
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show more...
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Blaha, Peter (author)
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Blügel, Stefan (author)
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Blum, Volker (author)
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Caliste, Damien (author)
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Castelli, Ivano E (author)
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Clark, Stewart J (author)
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Dal Corso, Andrea (author)
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de Gironcoli, Stefano (author)
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Deutsch, Thierry (author)
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Dewhurst, John Kay (author)
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- Di Marco, Igor (author)
- Uppsala universitet,Materialteori
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Draxl, Claudia (author)
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Dułak, Marcin (author)
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- Eriksson, Olle (author)
- Uppsala universitet,Materialteori
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Flores-Livas, José A (author)
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Garrity, Kevin F (author)
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Genovese, Luigi (author)
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Giannozzi, Paolo (author)
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Giantomassi, Matteo (author)
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Goedecker, Stefan (author)
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Gonze, Xavier (author)
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Grånäs, Oscar (author)
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Gross, E K U (author)
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Gulans, Andris (author)
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Gygi, François (author)
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Hamann, D R (author)
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Hasnip, Phil J (author)
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Holzwarth, N A W (author)
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- Iuşan, Diana (author)
- Uppsala universitet,Materialteori
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Jochym, Dominik B (author)
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Jollet, François (author)
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Jones, Daniel (author)
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Kresse, Georg (author)
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Koepernik, Klaus (author)
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Küçükbenli, Emine (author)
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- Kvashnin, Yaroslav O (author)
- Uppsala universitet,Materialteori
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- Locht, Inka L M (author)
- Uppsala universitet,Materialteori
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Lubeck, Sven (author)
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Marsman, Martijn (author)
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Marzari, Nicola (author)
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Nitzsche, Ulrike (author)
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- Nordström, Lars (author)
- Uppsala universitet,Materialteori
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Ozaki, Taisuke (author)
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Paulatto, Lorenzo (author)
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Pickard, Chris J (author)
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Poelmans, Ward (author)
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Probert, Matt I J (author)
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Refson, Keith (author)
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Richter, Manuel (author)
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Rignanese, Gian-Marco (author)
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Saha, Santanu (author)
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Scheffler, Matthias (author)
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Schlipf, Martin (author)
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Schwarz, Karlheinz (author)
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Sharma, Sangeeta (author)
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Tavazza, Francesca (author)
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Thunström, Patrik (author)
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Tkatchenko, Alexandre (author)
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Torrent, Marc (author)
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Vanderbilt, David (author)
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van Setten, Michiel J (author)
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Van Speybroeck, Veronique (author)
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Wills, John M (author)
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Yates, Jonathan R (author)
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Zhang, Guo-Xu (author)
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Cottenier, Stefaan (author)
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(creator_code:org_t)
- American Association for the Advancement of Science (AAAS), 2016
- 2016
- English.
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In: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 351:6280, s. 1415-1422
- Related links:
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https://biblio.ugent...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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)
Publication and Content Type
- ref (subject category)
- art (subject category)
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Science
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To the university's database
- By the author/editor
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Lejaeghere, Kurt
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Bihlmayer, Gusta ...
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Björkman, Torbjö ...
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Blaha, Peter
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Blügel, Stefan
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Blum, Volker
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show more...
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Caliste, Damien
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Castelli, Ivano ...
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Clark, Stewart J
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Dal Corso, Andre ...
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de Gironcoli, St ...
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Deutsch, Thierry
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Dewhurst, John K ...
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Di Marco, Igor
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Draxl, Claudia
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Dułak, Marcin
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Eriksson, Olle
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Flores-Livas, Jo ...
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Garrity, Kevin F
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Genovese, Luigi
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Giannozzi, Paolo
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Giantomassi, Mat ...
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Goedecker, Stefa ...
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Gonze, Xavier
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Grånäs, Oscar
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Gross, E K U
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Gulans, Andris
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Gygi, François
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Hamann, D R
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Hasnip, Phil J
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Holzwarth, N A W
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Iuşan, Diana
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Jochym, Dominik ...
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Jollet, François
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Jones, Daniel
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Kresse, Georg
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Koepernik, Klaus
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Küçükbenli, Emin ...
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Kvashnin, Yarosl ...
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Locht, Inka L M
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Lubeck, Sven
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Marsman, Martijn
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Marzari, Nicola
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Nitzsche, Ulrike
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Nordström, Lars
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Ozaki, Taisuke
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Paulatto, Lorenz ...
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Pickard, Chris J
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Poelmans, Ward
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Probert, Matt I ...
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Refson, Keith
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Richter, Manuel
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Rignanese, Gian- ...
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Saha, Santanu
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Scheffler, Matth ...
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Schlipf, Martin
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Schwarz, Karlhei ...
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Sharma, Sangeeta
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Tavazza, Frances ...
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Thunström, Patri ...
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Tkatchenko, Alex ...
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Torrent, Marc
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Vanderbilt, Davi ...
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van Setten, Mich ...
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Van Speybroeck, ...
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Wills, John M
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Yates, Jonathan ...
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Zhang, Guo-Xu
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Cottenier, Stefa ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Materials Chemis ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
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Science
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Uppsala University