Reproducibility in density functional theory calculations of solids

Science

Volumn 351, Issue 6280, 2016, Pages

  Lejaeghere, Kurt ^a   Bihlmayer, Gustav ^b   Björkman, Torbjörn ^c,d   Blaha, Peter ^e   Blügel, Stefan ^b   Blum, Volker ^f   Caliste, Damien ^g,h   Castelli, Ivano E ⁱ   Clark, Stewart J ^j   Dal Corso, Andrea ^k   De Gironcoli, Stefano ^k   Deutsch, Thierry ^g,h   Dewhurst, John Kay ^l   Di Marco, Igor ^m   Draxl, Claudia ^n,o   Dułak, Marcin ^p   Eriksson, Olle ^m   Flores Livas, José A ^l   Garrity, Kevin F ^q   Genovese, Luigi ^g,h   Giannozzi, Paolo ^r   Giantomassi, Matteo ^s   Goedecker, Stefan ^t   Gonze, Xavier ^s   Grånäs, Oscar ^m,u   Gross, E K U ^l   Gulans, Andris ^n,o   Gygi, François ^v   Hamann, D R ^w,x   Hasnip, Phil J ^y   Holzwarth, N A W ^z   Iuşan, Diana ^m   Jochym, Dominik B ^aa   Jollet, François ^h   Jones, Daniel ^ab   Kresse, Georg ^ac   Koepernik, Klaus ^ad,ae   Küçükbenli, Emine ^i,k   Kvashnin, Yaroslav O ^m   Locht, Inka L M ^m,af   Lubeck, Sven ⁿ   Marsman, Martijn ^ac   Marzari, Nicola ⁱ   Nitzsche, Ulrike ^ad   Nordström, Lars ^m   Ozaki, Taisuke ^ag   Paulatto, Lorenzo ^ah   Pickard, Chris J ^ai   Poelmans, Ward ^a   Probert, Matt I J ^y   Refson, Keith ^aj,ak   Richter, Manuel ^ad,ae   Rignanese, Gian Marco ^s   Saha, Santanu ^t   Scheffler, Matthias ^o,al   Schlipf, Martin ^v   Schwarz, Karlheinz ^e   Sharma, Sangeeta ^l   Tavazza, Francesca ^q   Thunström, Patrik ^am   Tkatchenko, Alexandre ^o,an   Torrent, Marc ^h   Vanderbilt, David ^w   Van Setten, Michiel J ^s   Van Speybroeck, Veronique ^a   Wills, John M ^ao   Yates, Jonathan R ^ab   Zhang, Guo Xu ^ap   Cottenier, Stefaan ^a   more..

^a GHENT UNIVERSITY   (Belgium)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

^c ÅBO AKADEMI UNIVERSITY   (Finland)

^d AALTO UNIVERSITY   (Finland)

^e VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^f USA   (United States)

^g UNIV GRENOBLE ALPES   (France)

^h DIF   (France)

ⁱ EPFL   (Switzerland)

^j DURHAM UNIVERSITY   (United Kingdom)

^k DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^l MAX PLANCK INSTITUTE OF MICROSTRUCTURE PHYSICS   (Germany)

^m UPPSALA UNIVERSITY   (Sweden)

ⁿ HUMBOLDT UNIVERSITY   (Germany)

^o FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^p TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^q NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^r UNIVERSITY OF UDINE   (Italy)

^s UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^t UNIVERSITY OF BASEL   (Switzerland)

^u HARVARD UNIVERSITY   (United States)

^v UNIVERSITY OF CALIFORNIA   (United States)

^w RUTGERS UNIVERSITY   (United States)

^x Mat Sim Research LLC   (United States)

^y UNIVERSITY OF YORK   (United Kingdom)

^z WAKE FOREST UNIVERSITY   (United States)

^aa RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^ab UNIVERSITY OF OXFORD   (United Kingdom)

^ac UNIVERSITY OF VIENNA   (Austria)

^ad IFW DRESDEN   (Germany)

^ae DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^af RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^ag UNIVERSITY OF TOKYO   (Japan)

^ah UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^ai UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^aj UNIVERSITY OF LONDON   (United Kingdom)

^ak RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^al UNIVERSITY OF CALIFORNIA   (United States)

^am VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^an UNIVERSITY OF LUXEMBOURG   (Luxembourg)

^ao LOS ALAMOS NATIONAL LABORATORY   (United States)

^ap HARBIN INSTITUTE OF TECHNOLOGY   (China)

more..

Author keywords

[No Author keywords available]

Indexed keywords

LANTHANIDE; SILICON;

BENCHMARKING; DENSITY; EXPERIMENTAL STUDY; PRECISION; PREDICTION; SOLID; THEORETICAL STUDY;

ARTICLE; CHEMICAL BINDING; CHEMICAL ENVIRONMENT; COMPUTER PROGRAM; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; PREDICTION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; QUANTUM THEORY; REPRODUCIBILITY; SOLID;

EID: 84962221807     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.aad3000     Document Type: Article

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