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Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blüm, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, J. K. Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores‐Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Guļāns, François Gygi, D. R. Hamann, P. J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, F. Jollet, Daniel R. Jones, Kresse Georg, Klaus Koepernik, Emine Küçükbenli, Y. O. Kvashnin, Inka L. M. Locht, S. Lübeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt Probert, Keith Refson, Manuel Richter, Gian‐Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, S. Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Véronique Van Speybroeck, J. M. Wills, Jonathan R. Yates, Guoxu Zhang, Stefaan Cottenier (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), DOI: 10.1126/science.aad3000.
Article186 days agoTuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
Jelle Wieme, Kurt Lejaeghere, Kresse Georg, Véronique Van Speybroeck (2018). Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks. Nature Communications, 9(1), DOI: 10.1038/s41467-018-07298-4.
Article179 days agoHow to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, J. D. Broder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage−Larsen, Marco Fornari, Alberto Garcı́a, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Kresse Georg, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian‐Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Ju‐Song Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi (2023). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics, 6(1), pp. 45-58, DOI: 10.1038/s42254-023-00655-3.
Article179 days agoHow to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, J. D. Broder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage−Larsen, Marco Fornari, Alberto Garcı́a, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Kresse Georg, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian‐Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Ju‐Song Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi (2023). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. , DOI: https://doi.org/10.48550/arxiv.2305.17274.
Preprint76 days ago