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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discus...
| Autores principales: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9728646/ https://www.ncbi.nlm.nih.gov/pubmed/36269074 http://dx.doi.org/10.1039/d2cp02827a |
| _version_ | 1784845302605283328 |
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| author | Teale, Andrew M. Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Bálint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia Cancès, Eric Carter, Emily A. Chattaraj, Pratim Kumar Chermette, Henry Ciofini, Ilaria Crawford, T. Daniel De Proft, Frank Dobson, John F. Draxl, Claudia Frauenheim, Thomas Fromager, Emmanuel Fuentealba, Patricio Gagliardi, Laura Galli, Giulia Gao, Jiali Geerlings, Paul Gidopoulos, Nikitas Gill, Peter M. W. Gori-Giorgi, Paola Görling, Andreas Gould, Tim Grimme, Stefan Gritsenko, Oleg Jensen, Hans Jørgen Aagaard Johnson, Erin R. Jones, Robert O. Kaupp, Martin Köster, Andreas M. Kronik, Leeor Krylov, Anna I. Kvaal, Simen Laestadius, Andre Levy, Mel Lewin, Mathieu Liu, Shubin Loos, Pierre-François Maitra, Neepa T. Neese, Frank Perdew, John P. Pernal, Katarzyna Pernot, Pascal Piecuch, Piotr Rebolini, Elisa Reining, Lucia Romaniello, Pina Ruzsinszky, Adrienn Salahub, Dennis R. Scheffler, Matthias Schwerdtfeger, Peter Staroverov, Viktor N. Sun, Jianwei Tellgren, Erik Tozer, David J. Trickey, Samuel B. Ullrich, Carsten A. Vela, Alberto Vignale, Giovanni Wesolowski, Tomasz A. Xu, Xin Yang, Weitao |
| author_facet | Teale, Andrew M. Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Bálint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia Cancès, Eric Carter, Emily A. Chattaraj, Pratim Kumar Chermette, Henry Ciofini, Ilaria Crawford, T. Daniel De Proft, Frank Dobson, John F. Draxl, Claudia Frauenheim, Thomas Fromager, Emmanuel Fuentealba, Patricio Gagliardi, Laura Galli, Giulia Gao, Jiali Geerlings, Paul Gidopoulos, Nikitas Gill, Peter M. W. Gori-Giorgi, Paola Görling, Andreas Gould, Tim Grimme, Stefan Gritsenko, Oleg Jensen, Hans Jørgen Aagaard Johnson, Erin R. Jones, Robert O. Kaupp, Martin Köster, Andreas M. Kronik, Leeor Krylov, Anna I. Kvaal, Simen Laestadius, Andre Levy, Mel Lewin, Mathieu Liu, Shubin Loos, Pierre-François Maitra, Neepa T. Neese, Frank Perdew, John P. Pernal, Katarzyna Pernot, Pascal Piecuch, Piotr Rebolini, Elisa Reining, Lucia Romaniello, Pina Ruzsinszky, Adrienn Salahub, Dennis R. Scheffler, Matthias Schwerdtfeger, Peter Staroverov, Viktor N. Sun, Jianwei Tellgren, Erik Tozer, David J. Trickey, Samuel B. Ullrich, Carsten A. Vela, Alberto Vignale, Giovanni Wesolowski, Tomasz A. Xu, Xin Yang, Weitao |
| author_sort | Teale, Andrew M. |
| collection | PubMed |
| description | In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022. |
| format | Online Article Text |
| id | pubmed-9728646 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2022 |
| publisher | The Royal Society of Chemistry |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-97286462022-12-19 DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science Teale, Andrew M. Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Bálint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia Cancès, Eric Carter, Emily A. Chattaraj, Pratim Kumar Chermette, Henry Ciofini, Ilaria Crawford, T. Daniel De Proft, Frank Dobson, John F. Draxl, Claudia Frauenheim, Thomas Fromager, Emmanuel Fuentealba, Patricio Gagliardi, Laura Galli, Giulia Gao, Jiali Geerlings, Paul Gidopoulos, Nikitas Gill, Peter M. W. Gori-Giorgi, Paola Görling, Andreas Gould, Tim Grimme, Stefan Gritsenko, Oleg Jensen, Hans Jørgen Aagaard Johnson, Erin R. Jones, Robert O. Kaupp, Martin Köster, Andreas M. Kronik, Leeor Krylov, Anna I. Kvaal, Simen Laestadius, Andre Levy, Mel Lewin, Mathieu Liu, Shubin Loos, Pierre-François Maitra, Neepa T. Neese, Frank Perdew, John P. Pernal, Katarzyna Pernot, Pascal Piecuch, Piotr Rebolini, Elisa Reining, Lucia Romaniello, Pina Ruzsinszky, Adrienn Salahub, Dennis R. Scheffler, Matthias Schwerdtfeger, Peter Staroverov, Viktor N. Sun, Jianwei Tellgren, Erik Tozer, David J. Trickey, Samuel B. Ullrich, Carsten A. Vela, Alberto Vignale, Giovanni Wesolowski, Tomasz A. Xu, Xin Yang, Weitao Phys Chem Chem Phys Chemistry In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022. The Royal Society of Chemistry 2022-08-10 /pmc/articles/PMC9728646/ /pubmed/36269074 http://dx.doi.org/10.1039/d2cp02827a Text en This journal is © the Owner Societies https://creativecommons.org/licenses/by/3.0/ |
| spellingShingle | Chemistry Teale, Andrew M. Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Bálint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia Cancès, Eric Carter, Emily A. Chattaraj, Pratim Kumar Chermette, Henry Ciofini, Ilaria Crawford, T. Daniel De Proft, Frank Dobson, John F. Draxl, Claudia Frauenheim, Thomas Fromager, Emmanuel Fuentealba, Patricio Gagliardi, Laura Galli, Giulia Gao, Jiali Geerlings, Paul Gidopoulos, Nikitas Gill, Peter M. W. Gori-Giorgi, Paola Görling, Andreas Gould, Tim Grimme, Stefan Gritsenko, Oleg Jensen, Hans Jørgen Aagaard Johnson, Erin R. Jones, Robert O. Kaupp, Martin Köster, Andreas M. Kronik, Leeor Krylov, Anna I. Kvaal, Simen Laestadius, Andre Levy, Mel Lewin, Mathieu Liu, Shubin Loos, Pierre-François Maitra, Neepa T. Neese, Frank Perdew, John P. Pernal, Katarzyna Pernot, Pascal Piecuch, Piotr Rebolini, Elisa Reining, Lucia Romaniello, Pina Ruzsinszky, Adrienn Salahub, Dennis R. Scheffler, Matthias Schwerdtfeger, Peter Staroverov, Viktor N. Sun, Jianwei Tellgren, Erik Tozer, David J. Trickey, Samuel B. Ullrich, Carsten A. Vela, Alberto Vignale, Giovanni Wesolowski, Tomasz A. Xu, Xin Yang, Weitao DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| title | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| title_full | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| title_fullStr | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| title_full_unstemmed | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| title_short | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| title_sort | dft exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| topic | Chemistry |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9728646/ https://www.ncbi.nlm.nih.gov/pubmed/36269074 http://dx.doi.org/10.1039/d2cp02827a |
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