Response to Comment on 'Pushing the frontiers of density functionals by solving the fractional electron problem'
| Autor: | James Kirkpatrick, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika, Louis Thiry, Meire Fortunato, David Pfau, Lara Román Castellanos, Stig Petersen, Alexander W. R. Nelson, Pushmeet Kohli, Paula Mori-Sánchez, Demis Hassabis, Aron J. Cohen |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Science. 377 |
| ISSN: | 1095-9203 0036-8075 |
| DOI: | 10.1126/science.abq4282 |
| Popis: | Gerasimov et al . claim that the ability of DM21 to respect fractional charge (FC) and fractional spin (FS) conditions outside of the training set has not been demonstrated in our paper. This is based on (i) asserting that the training set has a ~50% overlap with our bond-breaking benchmark (BBB) and (ii) questioning the validity and accuracy of our other generalization examples. We disagree with their analysis and believe that the points raised are either incorrect or not relevant to the main conclusions of the paper and to the assessment of general quality of DM21. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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