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Hybrid functional studies of the oxygen vacancy in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
Anderson Janotti, Joel B. Varley, Patrick Rinke, Naoto Umezawa, Kresse Georg, Chris G. Van de Walle (2010). Hybrid functional studies of the oxygen vacancy in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>. Physical Review B, 81(8), DOI: 10.1103/physrevb.81.085212.
Article187 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
Article169 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.
Article180 days agoHybrid functional studies of the oxygen vacancy in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
Anderson Janotti, Joel B. Varley, Patrick Rinke, Naoto Umezawa, Kresse Georg, Chris G. Van de Walle (2010). Hybrid functional studies of the oxygen vacancy in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>. Physical Review B, 81(8), DOI: 10.1103/physrevb.81.085212.
Article149 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.
Article74 days ago