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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 agoOptical response of the sodium alanate system from GW/BSE calculations
G. A. de Wijs, Michiel J. van Setten, G. Brocks, Kresse Georg (2010). Optical response of the sodium alanate system from GW/BSE calculations.
Article168 days ago<i>GW</i>100: A Plane Wave Perspective for Small Molecules
Emanuele Maggio, Peitao Liu, Michiel J. van Setten, Kresse Georg (2017). <i>GW</i>100: A Plane Wave Perspective for Small Molecules. Journal of Chemical Theory and Computation, 13(2), pp. 635-648, DOI: 10.1021/acs.jctc.6b01150.
Article179 days agoOptical response of the sodium alanate system:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="italic">GW</mml:mi><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-BSE calculations and thin film measurements
Michiel J. van Setten, R. Gremaud, Geert Brocks, B. Dam, Kresse Georg, G. A. de Wijs (2011). Optical response of the sodium alanate system:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="italic">GW</mml:mi><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-BSE calculations and thin film measurements. Physical Review B, 83(3), DOI: 10.1103/physrevb.83.035422.
Article169 days ago$GW$100: a plane wave perspective for small molecules
Emanuele Maggio, Peitao Liu, Michiel J. van Setten, Kresse Georg (2016). $GW$100: a plane wave perspective for small molecules. arXiv (Cornell University), DOI: 10.48550/arxiv.1610.01853.
Preprint169 days ago