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The last 5 uploaded publications
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.
Article289 days agoThe random phase approximation and beyond: an assessment for molecular binding energies and reaction barrier heights
Xinguo Ren, Patrick Rinke, Matthias Scheffler, Joachim Paier, Andreas Gr ueneis, Kresse Georg, Gustavo E. Scuseria (2011). The random phase approximation and beyond: an assessment for molecular binding energies and reaction barrier heights. Bulletin of the American Physical Society, 2011
Article272 days agoAssessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke, Gustavo E. Scuseria, Andreas Grüneis, Kresse Georg, Matthias Scheffler (2012). Assessment of correlation energies based on the random-phase approximation. New Journal of Physics, 14(4), pp. 043002-043002, DOI: 10.1088/1367-2630/14/4/043002.
Article283 days agoComparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
A. Kiejna, Kresse Georg, Jutta Rogal, Abir De Sarkar, Karsten Reuter, Matthias Scheffler (2006). Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B, 73(3), DOI: 10.1103/physrevb.73.035404.
Article283 days agoDFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Éric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I. Gidopoulos, Peter M. W. Gill, Paola Gori‐Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, O. V. Gritsenko, Hans Jørgen Aa. Jensen, Erin R. Johnson, R. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik I. Tellgren, David J. Tozer, S. B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesołowski, Xin Xu, Weitao Yang (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), pp. 28700-28781, DOI: 10.1039/d2cp02827a.
Article273 days ago