ABINIT: Overview and focus on selected capabilities

Autor: Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet

Publikováno v: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
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Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
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Paper published as part of the special topic on Electronic Structure Software
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc5f9a012fda203a7866ae56c16c06c9
https://hdl.handle.net/2078.1/228535

Reproducibility in density functional theory calculations of solids

Autor: Patrik Thunström, Ulrike Nitzsche, Georg Kresse, Stefan Goedecker, Stewart J. Clark, Claudia Draxl, José A. Flores-Livas, Martin Schlipf, Xavier Gonze, P. J. Hasnip, Klaus Koepernik, Marc Torrent, Matthias Scheffler, F. Jollet, Alexandre Tkatchenko, Martijn Marsman, Jonathan R. Yates, Volker Blum, Paolo Giannozzi, Gustav Bihlmayer, D. R. Hamann, Oscar Grånäs, Torbjörn Björkman, Nicola Marzari, Matteo Giantomassi, Keith Refson, Yaroslav Kvashnin, Natalie Holzwarth, Michiel van Setten, Guo-Xu Zhang, Taisuke Ozaki, Stefano de Gironcoli, Ivano E. Castelli, Stefaan Cottenier, Chris J. Pickard, J. K. Dewhurst, David Vanderbilt, Manuel Richter, Thierry Deutsch, Veronique Van Speybroeck, Gian-Marco Rignanese, Ward Poelmans, Kurt Lejaeghere, Sangeeta Sharma, Damien Caliste, Lorenzo Paulatto, Igor Di Marco, Francesca Tavazza, Emine Kucukbenli, Peter Blaha, Francois Gygi, Stefan Blügel, Andrea Dal Corso, Dominik B. Jochym, Lars Nordström, Karlheinz Schwarz, Luigi Genovese, Santanu Saha, Diana Iusan, Matt Probert, John M. Wills, Andris Gulans, Daniel M. Jones, E. K. U. Gross, Inka L. M. Locht, Sven Lubeck, Marcin Dulak, Kevin F. Garrity, Olle Eriksson

Publikováno v: Science
Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science, American Association for the Advancement of Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science (N. Y., N.Y.) 351 (2016). doi:10.1126/science.aad3000
info:cnr-pdr/source/autori:Lejaeghere, Kurt; Bihlmayer, Gustav; Bjoerkman, Torbjoern; Blaha, Peter; Bluegel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano E.; Clark, Stewart J.; Dal Corso, Andrea; de Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; Flores-Livas, Jose A.; Garrity, Kevin F.; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Granaes, Oscar; Gross, E. K. U.; Gulans, Andris; Gygi, Francois; Hamann, D. R.; Hasnip, Phil J.; Holzwarth, N. A. W.; Iusan, Diana; Jochym, Dominik B.; Jollet, Francois; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Kuecuekbenli, Emine; Kvashnin, Yaroslav O.; Locht, Inka L. M.; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordstrom, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J.; Poelmans, Ward; Probert, Matt I. J.; Refson, Keith; Richter, Manuel; Rignanese, Gian-Marco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunstroem, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten, Michiel J.; Van Speybroeck, Veronique; Wills, John M.; Yates, Jonathan R.; Zhang, Guo-Xu; Cottenier, Stefaan/titolo:Reproducibility in density functional theory calculations of solids/doi:10.1126%2Fscience.aad3000/rivista:Science (N. Y., N.Y.)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:351
Science, 351, 1415-U81
SCIENCE
Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, 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, Dulak, M, Eriksson, O, Flores-Livas, J A, Garrity, K F, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, E K U, Gulans, A, Gygi, F, Hamann, D R, Hasnip, P J, Holzwarth, N A W, Iuşan, D, Jochym, D B, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, Y O, Locht, I L M, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, C J, Poelmans, W, Probert, M I J, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, M J, Van Speybroeck, V, Wills, J M, Yates, J R, Zhang, G-X & Cottenier, S 2016, ' Reproducibility in density functional theory calculations of solids ', Science (New York, N.Y.), vol. 351, no. 6280, pp. aad3000 . https://doi.org/10.1126/science.aad3000
Science, 351, 6280, pp. 1415-U81
Science, 2016, Vol.351(6280), pp.aad3000 [Peer Reviewed Journal]
sCIENCE

NTRODUCTION The 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.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df265cd3a7016caf21d49a9b9d6fcfaa
https://doi.org/10.1126/science.aad3000

Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism

Autor: Marc Torrent, Xiao Xu, D. T. Harris, Natalie Holzwarth, Nicholas Lepley, F. Jollet

Publikováno v: Computer Physics Communications. 181:1862-1867

The projector augmented wave (PAW) formalism developed by Blochl [Phys. Rev. B 50 (1994) 17953] is an accurate and efficient pseudopotential-like scheme for electronic structure calculations within density functional theory and is now implemented in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::613149720b366ac93854ba0eba29593f
https://doi.org/10.1016/j.cpc.2010.07.036

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

Autor: François Bottin, G. Zérah, Xavier Gonze, Marc Torrent, F. Jollet

Publikováno v: Computational Materials Science. 42:337-351

The projector augmented wave method (PAW), introduced for the first time by Blochl [P. Blochl, Phys. Rev. B 50 (1994) 17953], has been implemented in the ABINIT code [X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::51e982dc6d0e78d80309295646246a8b
https://doi.org/10.1016/j.commatsci.2007.07.020

Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited

Autor: Marc Torrent, Boris Dorado, F. Jollet, Fabien Bruneval, Xavier Gonze, Jean-Paul Crocombette

Publikováno v: Physical Review B. 89

The ab initio calculation of charged defect properties in solids is not straightforward because of the delicate interplay between the long-range Coulomb interaction and the periodic boundary conditions. We derive the projector augmented-wave (PAW) en

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::499dc66639c5abc37de26800bfc9161b
https://doi.org/10.1103/physrevb.89.045116