Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere; Gustav Bihlmayer; T. Bjorkman; Peter Blaha; S. Blugel; Volker Blum; Damien Caliste; Ivano E Castelli; Stewart J Clark; A. Dal Corso; S. de Gironcoli; T. Deutsch; John Kay Dewhurst; I. Di Marco; Claudia Draxl; M. Dułak; Olle Eriksson; J. A. Flores-Livas; Kevin F Garrity; Luigi Genovese; Paolo Giannozzi; Matteo Giantomassi; Stefan Goedecker; Xavier Gonze; O. Granas; E. K. U. Gross; A. Gulans; F. Gygi; D R Hamann; Phil J Hasnip; N A W Holzwarth; D. Iuşan; Dominik B Jochym; F. Jollet; Daniel Jones; Georg Kresse; Klaus Koepernik; E. Kucukbenli; Y. O. Kvashnin; Inka L M Locht; Sven Lubeck; Martijn Marsman; Nicola Marzari; Ulrike Nitzsche; L. Nordstrom; Taisuke Ozaki; Lorenzo Paulatto; Chris J Pickard; Ward Poelmans; M. I. J. Probert; K. Refson; M. Richter; G.-M. Rignanese; S. Saha; M. Scheffler; M. Schlipf; K. Schwarz; S. Sharma; F. Tavazza; P. Thunstrom; A. Tkatchenko; M. Torrent; D. Vanderbilt; M. J. van Setten; V. Van Speybroeck; J. M. Wills; J. R. Yates; G.-X. Zhang; S. Cottenier

doi:10.1126/science.aad3000

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere
, Gustav Bihlmayer
, T. Bjorkman
, Peter Blaha
, S. Blugel
, Volker Blum
, Damien Caliste
, Ivano E Castelli
, Stewart J Clark
, A. Dal Corso
, S. de Gironcoli
, T. Deutsch
, John Kay Dewhurst
, I. Di Marco
, Claudia Draxl
, M. Dułak
, Olle Eriksson
, J. A. Flores-Livas
, Kevin F Garrity
, Luigi Genovese

Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, O. Granas, E. K. U. Gross, A. Gulans, F. Gygi, D R Hamann, Phil J Hasnip, N A W Holzwarth, D. Iuşan, Dominik B Jochym, F. Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, E. Kucukbenli, Y. O. Kvashnin, Inka L M Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, L. Nordstrom, Taisuke Ozaki, Lorenzo Paulatto, Chris J Pickard, Ward Poelmans, M. I. J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunstrom, A. Tkatchenko, M. Torrent, D. Vanderbilt, M. J. van Setten, V. Van Speybroeck, J. M. Wills, J. R. Yates, G.-X. Zhang, S. Cottenier

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Original language	English
Article number	aad3000
Number of pages	8
Journal	Science
Volume	351
Issue number	6280
DOIs	https://doi.org/10.1126/science.aad3000
Publication status	Published - 25 Mar 2016

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http://www.sciencemag.org/cgi/doi/10.1126/science.aad3000

Cite this

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., ... Cottenier, S. (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), Article aad3000. https://doi.org/10.1126/science.aad3000

@article{3646eb024a48402da2a22eae89b44689,

title = "Reproducibility in density functional theory calculations of solids",

author = "Kurt Lejaeghere and Gustav Bihlmayer and T. Bjorkman and Peter Blaha and S. Blugel and Volker Blum and Damien Caliste and Castelli, \{Ivano E\} and Clark, \{Stewart J\} and \{Dal Corso\}, A. and \{de Gironcoli\}, S. and T. Deutsch and Dewhurst, \{John Kay\} and \{Di Marco\}, I. and Claudia Draxl and M. Du{\l}ak and Olle Eriksson and Flores-Livas, \{J. A.\} and Garrity, \{Kevin F\} and Luigi Genovese and Paolo Giannozzi and Matteo Giantomassi and Stefan Goedecker and Xavier Gonze and O. Granas and Gross, \{E. K. U.\} and A. Gulans and F. Gygi and Hamann, \{D R\} and Hasnip, \{Phil J\} and Holzwarth, \{N A W\} and D. Iu{\c s}an and Jochym, \{Dominik B\} and F. Jollet and Daniel Jones and Georg Kresse and Klaus Koepernik and E. Kucukbenli and Kvashnin, \{Y. O.\} and Locht, \{Inka L M\} and Sven Lubeck and Martijn Marsman and Nicola Marzari and Ulrike Nitzsche and L. Nordstrom and Taisuke Ozaki and Lorenzo Paulatto and Pickard, \{Chris J\} and Ward Poelmans and Probert, \{M. I. J.\} and K. Refson and M. Richter and G.-M. Rignanese and S. Saha and M. Scheffler and M. Schlipf and K. Schwarz and S. Sharma and F. Tavazza and P. Thunstrom and A. Tkatchenko and M. Torrent and D. Vanderbilt and \{van Setten\}, \{M. J.\} and \{Van Speybroeck\}, V. and Wills, \{J. M.\} and Yates, \{J. R.\} and G.-X. Zhang and S. Cottenier",

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Lejaeghere, K, Bihlmayer, G, Bjorkman, T, Blaha, P, Blugel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dułak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Granas, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iuşan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Kucukbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordstrom, L, Ozaki, T, Paulatto, L, Pickard, CJ, Poelmans, W, Probert, MIJ, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunstrom, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, MJ, Van Speybroeck, V, Wills, JM, Yates, JR, Zhang, G-X & Cottenier, S 2016, 'Reproducibility in density functional theory calculations of solids', Science, vol. 351, no. 6280, aad3000. https://doi.org/10.1126/science.aad3000

TY - JOUR

T1 - Reproducibility in density functional theory calculations of solids

AU - Lejaeghere, Kurt

AU - Bihlmayer, Gustav

AU - Bjorkman, T.

AU - Blaha, Peter

AU - Blugel, S.

AU - Blum, Volker

AU - Caliste, Damien

AU - Castelli, Ivano E

AU - Clark, Stewart J

AU - Dal Corso, A.

AU - de Gironcoli, S.

AU - Deutsch, T.

AU - Dewhurst, John Kay

AU - Di Marco, I.

AU - Draxl, Claudia

AU - Dułak, M.

AU - Eriksson, Olle

AU - Flores-Livas, J. A.

AU - Garrity, Kevin F

AU - Genovese, Luigi

AU - Giannozzi, Paolo

AU - Giantomassi, Matteo

AU - Goedecker, Stefan

AU - Gonze, Xavier

AU - Granas, O.

AU - Gross, E. K. U.

AU - Gulans, A.

AU - Gygi, F.

AU - Hamann, D R

AU - Hasnip, Phil J

AU - Holzwarth, N A W

AU - Iuşan, D.

AU - Jochym, Dominik B

AU - Jollet, F.

AU - Jones, Daniel

AU - Kresse, Georg

AU - Koepernik, Klaus

AU - Kucukbenli, E.

AU - Kvashnin, Y. O.

AU - Locht, Inka L M

AU - Lubeck, Sven

AU - Marsman, Martijn

AU - Marzari, Nicola

AU - Nitzsche, Ulrike

AU - Nordstrom, L.

AU - Ozaki, Taisuke

AU - Paulatto, Lorenzo

AU - Pickard, Chris J

AU - Poelmans, Ward

AU - Probert, M. I. J.

AU - Refson, K.

AU - Richter, M.

AU - Rignanese, G.-M.

AU - Saha, S.

AU - Scheffler, M.

AU - Schlipf, M.

AU - Schwarz, K.

AU - Sharma, S.

AU - Tavazza, F.

AU - Thunstrom, P.

AU - Tkatchenko, A.

AU - Torrent, M.

AU - Vanderbilt, D.

AU - van Setten, M. J.

AU - Van Speybroeck, V.

AU - Wills, J. M.

AU - Yates, J. R.

AU - Zhang, G.-X.

AU - Cottenier, S.

PY - 2016/3/25

Y1 - 2016/3/25

U2 - 10.1126/science.aad3000

DO - 10.1126/science.aad3000

M3 - Article

SN - 0036-8075

VL - 351

JO - Science

JF - Science

IS - 6280

M1 - aad3000

ER -