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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.
Article185 days agoProperties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè, Theodoros Tsatsoulis, Benjamin Ramberger, Jan Gerit Brandenburg, Andrea Zen, Kresse Georg, Andreas Grüneis, Alexandre Tkatchenko, Angelos Michaelides (2017). Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. The Journal of Chemical Physics, 147(4), DOI: 10.1063/1.4985878.
Article169 days agolibMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger, Shayantan Chaudhuri, Bálint Aradi, Reinhard J. Maurer, Alexandre Tkatchenko (2023). libMBD: A general-purpose package for scalable quantum many-body dispersion calculations. , DOI: https://doi.org/10.48550/arxiv.2308.03140.
Preprint73 days agolibMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger, Shayantan Chaudhuri, Bálint Aradi, Reinhard J. Maurer, Alexandre Tkatchenko (2023). libMBD: A general-purpose package for scalable quantum many-body dispersion calculations. , 159(17), DOI: https://doi.org/10.1063/5.0170972.
Article73 days agoRoadmap on Machine learning in electronic structure
Heather J. Kulik, Thomas Hammerschmidt, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques, Mario Boley, Matthias Scheffler, Milica Todorović, Patrick Rinke, Corey Oses, Andriy Smolyanyuk, Stefano Curtarolo, Alexandre Tkatchenko, Albert P. Bartók, Sergei Manzhos, Manabu Ihara, Tucker Carrington, Jörg Behler, Olexandr Isayev, Max Veit, Andrea Grisafi, Jigyasa Nigam, Michele Ceriotti, Kristof T. Schütt, Julia Westermayr, Michael Gastegger, Reinhard J. Maurer, Bhupalee Kalita, Kieron Burke, Ryo Nagai, Ryosuke Akashi, Osamu Sugino, Jan Hermann, Frank Noé, Sebastiano Pilati, Claudia Draxl, Martin Kubáň, Santiago Rigamonti, Markus Scheidgen, Marco Esters, David Hicks, Cormac Toher, Prasanna V. Balachandran, Isaac Tamblyn, Steve Whitelam, Colin Bellinger, Luca M. Ghiringhelli (2022). Roadmap on Machine learning in electronic structure. , 4(2), DOI: https://doi.org/10.1088/2516-1075/ac572f.
Article73 days ago