Numerical quality control for DFT-based materials databases
Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M., Gulans, Andris, Hofmann, Oliver T., Jacobsen, Karsten W., Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias
Published in npj computational materials (19.04.2022)
Published in npj computational materials (19.04.2022)
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Reproducibility in density functional theory calculations of solids
Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, 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, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, 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, Thunström, 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
Published in Science (American Association for the Advancement of Science) (25.03.2016)
Published in Science (American Association for the Advancement of Science) (25.03.2016)
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Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
Vona, Cecilia, Lubeck, Sven, Kleine, Hannah, Gulans, Andris, Draxl, Claudia
Year of Publication 05.06.2023
Year of Publication 05.06.2023
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Critical assessment of $G_0W_0$ calculations for 2D materials: the example of monolayer MoS$_2
Pela, Ronaldo Rodrigues, Vona, Cecilia, Lubeck, Sven, Alex, Ben, Oliva, Ignacio Gonzalez, Draxl, Claudia
Year of Publication 06.10.2023
Year of Publication 06.10.2023
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Journal Article
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Speckhard, Daniel T, Carbogno, Christian, Ghiringhelli, Luca, Lubeck, Sven, Scheffler, Matthias, Draxl, Claudia
Year of Publication 26.03.2023
Year of Publication 26.03.2023
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Journal Article
Numerical Quality Control for DFT-based Materials Databases
Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M, Gulans, Andris, Hofmann, Oliver T, Jacobsen, Karsten W, Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias
Year of Publication 24.08.2020
Year of Publication 24.08.2020
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Journal Article
Numerical Quality Control for DFT-based Materials Databases
Carbogno, Christian, Kristian Sommer Thygesen, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M, Gulans, Andris, Hofmann, Oliver T, Jacobsen, Karsten W, Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias
Published in arXiv.org (31.01.2022)
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Published in arXiv.org (31.01.2022)
Paper
Absorbing boundaries in the conserved Manna model
Hipke, Arthur, Lübeck, Sven, Hinrichsen, Haye
Published in Journal of statistical mechanics (01.07.2009)
Published in Journal of statistical mechanics (01.07.2009)
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