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How 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.
Article180 days agoEfficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
Sudarshan Vijay, Martin Schlipf, Henrique Miranda, Ferenc Karsai, Merzuk Kaltak, Martijn Marsman, Kresse Georg (2025). Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation. arXiv (Cornell University), DOI: 10.48550/arxiv.2501.02435.
Preprint170 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.
Preprint77 days ago