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The last 5 uploaded publications
Screened hybrid density functionals applied to solids
Joachim Paier, Martijn Marsman, Kerstin Hummer, Kresse Georg, Iann C. Gerber, János G. Ángyán (2006). Screened hybrid density functionals applied to solids. The Journal of Chemical Physics, 124(15), DOI: 10.1063/1.2187006.
Article186 days agoWhy does the B3LYP hybrid functional fail for metals?
Joachim Paier, Martijn Marsman, Kresse Georg (2007). Why does the B3LYP hybrid functional fail for metals?. The Journal of Chemical Physics, 127(2), DOI: 10.1063/1.2747249.
Article186 days agoThe Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
Joachim Paier, Robin Hirschl, Martijn Marsman, Kresse Georg (2005). The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set. The Journal of Chemical Physics, 122(23), DOI: 10.1063/1.1926272.
Article186 days agoHybrid functionals applied to extended systems
Martijn Marsman, Joachim Paier, Alessandro Stroppa, Kresse Georg (2008). Hybrid functionals applied to extended systems. Journal of Physics Condensed Matter, 20(6), pp. 064201-064201, DOI: 10.1088/0953-8984/20/6/064201.
Article186 days agoReproducibility 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 ago