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The last 5 uploaded publications
DFT 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.
Article395 days agoStrong correlation in density functional theory: general discussion
Emmanuel Fromager, Nikitas I. Gidopoulos, Paola Gori‐Giorgi, Trygve Helgaker, Pierre‐François Loos, Thomas Malcomson, Katarzyna Pernal, Andreas Savin, Donald G Truhlar, Meilani Wibowo, Weitao Yang (2020). Strong correlation in density functional theory: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90025g.
Article33 days agoNew density-functional approximations and beyond: general discussion
Jan Gerit Brandenburg, Kieron Burke, Antonio C. Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas I. Gidopoulos, Paola Gori‐Giorgi, Trygve Helgaker, B. Hourahine, Christoph R. Jacob, Derk P. Kooi, Neepa T. Maitra, Manasi R. Mulay, Katarzyna Pernal, Aurora Pribram−Jones, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Chris‐Kriton Skylaris, Andrew M. Teale, David J. Tozer, Donald G Truhlar, Weitao Yang (2020). New density-functional approximations and beyond: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90023k.
Article33 days agoNew approaches to study excited states in density functional theory: general discussion
Jan Gerit Brandenburg, Kieron Burke, Emmanuel Fromager, Matteo Gatti, Sara Giarrusso, Nikitas I. Gidopoulos, Paola Gori‐Giorgi, Duncan Gowland, Trygve Helgaker, M. J. P. Hodgson, Lionel Lacombe, Gianluca Levi, Pierre‐François Loos, Neepa T. Maitra, Eduardo Maurina Morais, Nisha Mehta, Filippo Monti, Manasi R. Mulay, Katarzyna Pernal, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Andrew M. Teale, Alex J. W. Thom, Donald G Truhlar, Jack Wetherell, Weitao Yang (2020). New approaches to study excited states in density functional theory: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90026e.
Article33 days agoChallenges for large scale simulation: general discussion
Jan Gerit Brandenburg, Kieron Burke, Bartolomeo Civalleri, D. J. A. Cole, Gábor Cśanyi, Grégoire David, Nikitas I. Gidopoulos, Duncan Gowland, Trygve Helgaker, Michael F. Herbst, B. Hourahine, Tom J. P. Irons, Christoph R. Jacob, Pierre‐François Loos, Nisha Mehta, Manasi R. Mulay, Johannes Neugebauer, Katarzyna Pernal, Aurora Pribram−Jones, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Chris‐Kriton Skylaris, Donald G Truhlar, Jack Wetherell, Weitao Yang (2020). Challenges for large scale simulation: general discussion. , 224(0), DOI: https://doi.org/10.1039/d0fd90024a.
Article33 days ago