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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 agoTowards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
Yoon‐Suk Kim, Martijn Marsman, Kresse Georg, Fabien Tran, Peter Blaha (2010). Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors. Physical Review B, 82(20), DOI: 10.1103/physrevb.82.205212.
Article186 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 agoComment on “Taming multiple valency with density functionals: A case study of defective ceria”
Kresse Georg, Peter Blaha, Juarez L. F. Da Silva, M. V. Ganduglia-Pirovano (2005). Comment on “Taming multiple valency with density functionals: A case study of defective ceria”. Physical Review B, 72(23), DOI: 10.1103/physrevb.72.237101.
Article179 days agoEffects of electron-phonon coupling on absorption spectrum: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>K</mml:mi></mml:math> edge of hexagonal boron nitride
Ferenc Karsai, Moritz Humer, Espen Flage−Larsen, Peter Blaha, Kresse Georg (2018). Effects of electron-phonon coupling on absorption spectrum: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>K</mml:mi></mml:math> edge of hexagonal boron nitride. Physical review. B./Physical review. B, 98(23), DOI: 10.1103/physrevb.98.235205.
Article177 days ago